4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

C21H20ClN7OS — CID 134209784

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C21H20ClN7OS/c22-20-26-17(23)16-18(27-20)29(11-24-16)14-8-6-13(7-9-14)19(30)28-21-25-15(10-31-21)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H2,23,26,27)(H,25,28,30)
InChIKeyXEJASSZBQWXOFA-UHFFFAOYSA-N
MW453.96 g/mol
LogP4.56
Rot. Bonds4

About 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide

4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134209784) has the molecular formula C21H20ClN7OS and a molecular weight of 453.96 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134209784
Molecular FormulaC21H20ClN7OS
Molecular Weight453.96 g/mol
Exact Mass453.11
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc(-c3ccccc3)cs2)CC1
InChIInChI=1S/C21H20ClN7OS/c22-20-26-17(23)16-18(27-20)29(11-24-16)14-8-6-13(7-9-14)19(30)28-21-25-15(10-31-21)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H2,23,26,27)(H,25,28,30)
InChIKeyXEJASSZBQWXOFA-UHFFFAOYSA-N
XLogP4.56
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-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-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide (CID 134209784) is 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is XEJASSZBQWXOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7OS/c22-20-26-17(23)16-18(27-20)29(11-24-16)14-8-6-13(7-9-14)19(30)28-21-25-15(10-31-21)12-4-2-1-3-5-12/h1-5,10-11,13-14H,6-9H2,(H2,23,26,27)(H,25,28,30).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 453.96 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloropurin-9-yl)-N-(4-phenyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134209784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).