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CAS 2260886-64-2 JND3229 molecular structure lightbox
CAS RN: 2260886-64-2

JND3229

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Batchno.20260223 1mg / 5mg / 10mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2260886-64-2
  • Purity/Analytical Methods: >99.0%
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2260886-64-2 / N-[4-[3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]propanamide

Standard CAS: 2260886-64-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2260886-64-2
Multi CAS
No
Molecular Formula
C33H41ClN8O2
Molecular Weight
617.200000
Exact Mass
616.304100
SMILES
CCC(=O)NC1CCC(CC1)N2C3=NC(=NC=C3CN(C2=O)C4=CC=CC=C4Cl)NC5=CC(=C(C=C5)N6CCN(CC6)C)C
InChI
InChI=1S/C33H41ClN8O2/c1-4-30(43)36-24-9-12-26(13-10-24)42-31-23(21-41(33(42)44)29-8-6-5-7-27(29)34)20-35-32(38-31)37-25-11-14-28(22(2)19-25)40-17-15-39(3)16-18-40/h5-8,11,14,19-20,24,26H,4,9-10,12-13,15-18,21H2,1-3H3,(H,36,43)(H,35,37,38)
InChIKey
WVLWGBZNXIVAKC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
18
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
2
Molar refractivity
176.19
TPSA
96.94

LogP / Solubility

WLOGP
5.72
MLOGP
5.08
XLogP3
5
Consensus LogP
5.27
Log S (ESOL)
-7.11
Class (ESOL)
Insoluble
Log S (Ali)
-8.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.26
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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