4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

C21H22N8OS — CID 134214734

IUPAC4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1csc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)n1
InChIInChI=1S/C21H22N8OS/c1-12-10-31-21(25-12)28-20(30)14-2-4-15(5-3-14)29-11-24-16-17(22)26-18(27-19(16)29)13-6-8-23-9-7-13/h6-11,14-15H,2-5H2,1H3,(H2,22,26,27)(H,25,28,30)
InChIKeyGCEGMKLCFWFTMP-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.61
Rot. Bonds4

About 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134214734) has the molecular formula C21H22N8OS and a molecular weight of 434.53 g/mol. Its IUPAC name is 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134214734
Molecular FormulaC21H22N8OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESCc1csc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)n1
InChIInChI=1S/C21H22N8OS/c1-12-10-31-21(25-12)28-20(30)14-2-4-15(5-3-14)29-11-24-16-17(22)26-18(27-19(16)29)13-6-8-23-9-7-13/h6-11,14-15H,2-5H2,1H3,(H2,22,26,27)(H,25,28,30)
InChIKeyGCEGMKLCFWFTMP-UHFFFAOYSA-N
XLogP3.61
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (CID 134214734) is 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is Cc1csc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)n1.
What is the InChIKey of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is GCEGMKLCFWFTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8OS/c1-12-10-31-21(25-12)28-20(30)14-2-4-15(5-3-14)29-11-24-16-17(22)26-18(27-19(16)29)13-6-8-23-9-7-13/h6-11,14-15H,2-5H2,1H3,(H2,22,26,27)(H,25,28,30).
What are the key properties of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).