![CAS 2446480-97-1 1H-Pyrazolo[3,4-d]pyrimidine, 6-(4-cyclopropyl-6-methoxy-5-pyrimidinyl)-1-[[4-[1-(1-methylethyl)-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2446480-97-1.gif)
CAS RN: 2446480-97-1
1H-Pyrazolo[3,4-d]pyrimidine, 6-(4-cyclopropyl-6-methoxy-5-pyrimidinyl)-1-[[4-[1-(1-methylethyl)-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]methyl]-
- Product code: SSC-119018
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2446480-97-1 / 6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine
Basic Information
CAS
2446480-97-1
Multi CAS
No
Molecular Formula
C27H25F3N8O
Molecular Weight
534.500000
Exact Mass
534.210342
SMILES
CC(C)N1C=C(N=C1C2=CC=C(C=C2)CN3C4=NC(=NC=C4C=N3)C5=C(N=CN=C5OC)C6CC6)C(F)(F)F
InChI
InChI=1S/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3
InChIKey
KCBWAFJCKVKYHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
26
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
9
Molar refractivity
137.03
TPSA
96.43
LogP / Solubility
WLOGP
5.68
MLOGP
5.04
XLogP3
4
Consensus LogP
4.91
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5.5
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