![CAS 2206737-06-4 2-Piperazineacetonitrile, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-, (2S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2206737-06-4.gif)
CAS RN: 2206737-06-4
2-Piperazineacetonitrile, 4-[7-(8-chloro-1-naphthalenyl)-5,6,7,8-tetrahydro-2-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyrido[3,4-d]pyrimidin-4-yl]-, (2S)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250119 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2206737-06-4
- Purity/Analytical Methods: >99.0%
2206737-06-4 / 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
Basic Information
CAS
2206737-06-4
Multi CAS
No
Molecular Formula
C29H34ClN7O
Molecular Weight
532.100000
Exact Mass
531.251336
SMILES
CN1CCC[C@H]1COC2=NC3=C(CCN(C3)C4=CC=CC5=C4C(=CC=C5)Cl)C(=N2)N6CCN[C@H](C6)CC#N
InChI
InChI=1S/C29H34ClN7O/c1-35-14-4-7-22(35)19-38-29-33-25-18-36(26-9-3-6-20-5-2-8-24(30)27(20)26)15-11-23(25)28(34-29)37-16-13-32-21(17-37)10-12-31/h2-3,5-6,8-9,21-22,32H,4,7,10-11,13-19H2,1H3/t21-,22-/m0/s1
InChIKey
PFJUVRHOCVBUFO-VXKWHMMOSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
16
Fraction Csp3
0.48
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
151.12
TPSA
80.55
LogP / Solubility
WLOGP
4.01
MLOGP
3.57
XLogP3
4.2
Consensus LogP
3.93
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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