4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile

C32H40N8OS — CID 134611885

IUPAC4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIInChI=1S/C32H40N8OS/c1-20(2)16-38(5)25-9-11-39(12-10-25)17-23-7-6-8-24(13-23)29-26(14-28-40(32(29)41)21(3)18-42-28)22(4)37-31-27(15-33)30(34)35-19-36-31/h6-8,13-14,18-20,22,25H,9-12,16-17H2,1-5H3,(H3,34,35,36,37)/t22-/m0/s1
InChIKeyZUQSHQGUCXJKSV-QFIPXVFZSA-N
MW584.79 g/mol
LogP5.31
Rot. Bonds9

About 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 134611885) has the molecular formula C32H40N8OS and a molecular weight of 584.79 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID134611885
Molecular FormulaC32H40N8OS
Molecular Weight584.79 g/mol
Exact Mass584.30
IUPAC Name4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12
InChIInChI=1S/C32H40N8OS/c1-20(2)16-38(5)25-9-11-39(12-10-25)17-23-7-6-8-24(13-23)29-26(14-28-40(32(29)41)21(3)18-42-28)22(4)37-31-27(15-33)30(34)35-19-36-31/h6-8,13-14,18-20,22,25H,9-12,16-17H2,1-5H3,(H3,34,35,36,37)/t22-/m0/s1
InChIKeyZUQSHQGUCXJKSV-QFIPXVFZSA-N
XLogP5.31
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.79
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 134611885) is 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CC(C)C)CC4)c3)c(=O)n12.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ZUQSHQGUCXJKSV-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H40N8OS/c1-20(2)16-38(5)25-9-11-39(12-10-25)17-23-7-6-8-24(13-23)29-26(14-28-40(32(29)41)21(3)18-42-28)22(4)37-31-27(15-33)30(34)35-19-36-31/h6-8,13-14,18-20,22,25H,9-12,16-17H2,1-5H3,(H3,34,35,36,37)/t22-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 584.79 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-methyl-6-[3-[[4-[methyl(2-methylpropyl)amino]piperidin-1-yl]methyl]phenyl]-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134611885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).