N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide

C19H21ClN6O2 — CID 134214822

IUPACN-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCC(n3cnc4c(N)nc(Cl)nc43)CC2)c1
InChIInChI=1S/C19H21ClN6O2/c1-28-14-4-2-3-11(9-14)18(27)23-12-5-7-13(8-6-12)26-10-22-15-16(21)24-19(20)25-17(15)26/h2-4,9-10,12-13H,5-8H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyVIPDMQKDNFIHOI-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.98
Rot. Bonds4

About N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide

N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide (PubChem CID 134214822) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide
PubChem CID134214822
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC NameN-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCC(n3cnc4c(N)nc(Cl)nc43)CC2)c1
InChIInChI=1S/C19H21ClN6O2/c1-28-14-4-2-3-11(9-14)18(27)23-12-5-7-13(8-6-12)26-10-22-15-16(21)24-19(20)25-17(15)26/h2-4,9-10,12-13H,5-8H2,1H3,(H,23,27)(H2,21,24,25)
InChIKeyVIPDMQKDNFIHOI-UHFFFAOYSA-N
XLogP2.98
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-3-methoxybenzamide
CID 900156
3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
CID 134214697
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
N-(4-cyanocyclohexyl)-3-methoxybenzamide
CID 115270167
N-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]-3-methoxybenzamide
CID 108559737
4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214617
N-[(1S,5S)-9-cyclopropyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxybenzamide
CID 1461300
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 8589988
3-methoxy-N-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]benzamide
CID 75494317
4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214671
N-[1-(4,5-dimethylpyrimidin-2-yl)piperidin-4-yl]-3-methoxybenzamide
CID 75394886
N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-3-methoxybenzamide
CID 110819864

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide?
The IUPAC name of N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide (CID 134214822) is N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide is COc1cccc(C(=O)NC2CCC(n3cnc4c(N)nc(Cl)nc43)CC2)c1.
What is the InChIKey of N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide?
The InChIKey is VIPDMQKDNFIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-28-14-4-2-3-11(9-14)18(27)23-12-5-7-13(8-6-12)26-10-22-15-16(21)24-19(20)25-17(15)26/h2-4,9-10,12-13H,5-8H2,1H3,(H,23,27)(H2,21,24,25).
What are the key properties of N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide?
N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide has a molecular weight of 400.87 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-amino-2-chloropurin-9-yl)cyclohexyl]-3-methoxybenzamide is sourced from PubChem (CID 134214822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).