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

C19H17Cl2N7OS — CID 134208792

IUPAC4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H17Cl2N7OS/c20-10-3-6-12-13(7-10)30-19(24-12)27-17(29)9-1-4-11(5-2-9)28-8-23-14-15(22)25-18(21)26-16(14)28/h3,6-9,11H,1-2,4-5H2,(H2,22,25,26)(H,24,27,29)
InChIKeyMMLYDQYUSHEVFV-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.70
Rot. Bonds3

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

4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 134208792) has the molecular formula C19H17Cl2N7OS and a molecular weight of 462.37 g/mol. Its IUPAC name is 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID134208792
Molecular FormulaC19H17Cl2N7OS
Molecular Weight462.37 g/mol
Exact Mass461.06
IUPAC Name4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
SMILESNc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C19H17Cl2N7OS/c20-10-3-6-12-13(7-10)30-19(24-12)27-17(29)9-1-4-11(5-2-9)28-8-23-14-15(22)25-18(21)26-16(14)28/h3,6-9,11H,1-2,4-5H2,(H2,22,25,26)(H,24,27,29)
InChIKeyMMLYDQYUSHEVFV-UHFFFAOYSA-N
XLogP4.70
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-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

Related Compounds

4-(6-amino-2-chloropurin-9-yl)-N-(5,6-difluoro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 134214786
4-[6-amino-2-(1,1-difluoroethyl)purin-9-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 145450100
4-(6-amino-2-chloropurin-9-yl)-N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214708
4-(6-amino-2-chloropurin-9-yl)-N-(5,5-dihydroxy-6,7-dihydro-4H-thiopyrano[4,3-d][1,3]thiazol-2-yl)cyclohexane-1-carboxamide
CID 139329047
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
(3R)-N-(6-chloro-1,3-benzothiazol-2-yl)-1,1-dioxothiolane-3-carboxamide
CID 40952904
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63041965
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hydrazinylpyridine-2-carboxamide
CID 62238142
N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide
CID 134214822

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide (CID 134208792) is 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is Nc1nc(Cl)nc2c1ncn2C1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is MMLYDQYUSHEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7OS/c20-10-3-6-12-13(7-10)30-19(24-12)27-17(29)9-1-4-11(5-2-9)28-8-23-14-15(22)25-18(21)26-16(14)28/h3,6-9,11H,1-2,4-5H2,(H2,22,25,26)(H,24,27,29).
What are the key properties of 4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide?
4-(6-amino-2-chloropurin-9-yl)-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 462.37 g/mol, XLogP of 4.70, 3 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-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134208792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).