![CAS 1046787-18-1 5-{[(2S,5R)-2,5-dimethyl-4-(tetrahydro-2H-pyran-4-ylmethyl)piperazin-1-yl]carbonyl}-N-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1046787-18-1.gif)
CAS RN: 1046787-18-1
5-{[(2S,5R)-2,5-dimethyl-4-(tetrahydro-2H-pyran-4-ylmethyl)piperazin-1-yl]carbonyl}-N-(5-fluoro-2-methylpyrimidin-4-yl)-6,6-dimethyl-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-amine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250224 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1046787-18-1
- Purity/Analytical Methods: >99.0%
1046787-18-1 / [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
PKC-IN-1 | MFCD28900747 | [(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
Basic Information
CAS
1046787-18-1
Multi CAS
Yes
Molecular Formula
C25H37FN8O2
Molecular Weight
500.600000
Exact Mass
500.302351
SMILES
C[C@H]1CN([C@@H](CN1C(=O)N2CC3=C(C2(C)C)NN=C3NC4=NC(=NC=C4F)C)C)CC5CCOCC5
InChI
InChI=1S/C25H37FN8O2/c1-15-12-33(16(2)11-32(15)13-18-6-8-36-9-7-18)24(35)34-14-19-21(25(34,4)5)30-31-22(19)29-23-20(26)10-27-17(3)28-23/h10,15-16,18H,6-9,11-14H2,1-5H3,(H2,27,28,29,30,31)/t15-,16+/m1/s1
InChIKey
DKXZBPBWIGORKP-CVEARBPZSA-N
Synonyms
PKC-IN-1
MFCD28900747
[(2S,5R)-2,5-dimethyl-4-(oxan-4-ylmethyl)piperazin-1-yl]-[3-[(5-fluoro-2-methylpyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
5-{[(2S,5R)-2,5-DIMETHYL-4-(TETRAHYDRO-2H-PYRAN-4-YLMETHYL)PIPERAZIN-1-YL]CARBONYL-N-(5-FLUORO-2-METHYLPYRIMIDIN-4-YL)-6,6-DIMETHYL-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-AMINE
C25H37FN8O2
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
11
Fraction Csp3
0.68
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
133.31
TPSA
102.51
LogP / Solubility
WLOGP
3.38
MLOGP
3.01
XLogP3
2
Consensus LogP
2.8
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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