4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide

C19H22N6O3S — CID 166628711

IUPAC4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)C2CCC(n3cnc4c(N)ncnc43)CC2)c1
InChIInChI=1S/C19H22N6O3S/c1-29(27,28)15-4-2-3-13(9-15)24-19(26)12-5-7-14(8-6-12)25-11-23-16-17(20)21-10-22-18(16)25/h2-4,9-12,14H,5-8H2,1H3,(H,24,26)(H2,20,21,22)
InChIKeyZBSYEZYIXGWFPE-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.18
Rot. Bonds4

About 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide

4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide (PubChem CID 166628711) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide
PubChem CID166628711
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)C2CCC(n3cnc4c(N)ncnc43)CC2)c1
InChIInChI=1S/C19H22N6O3S/c1-29(27,28)15-4-2-3-13(9-15)24-19(26)12-5-7-14(8-6-12)25-11-23-16-17(20)21-10-22-18(16)25/h2-4,9-12,14H,5-8H2,1H3,(H,24,26)(H2,20,21,22)
InChIKeyZBSYEZYIXGWFPE-UHFFFAOYSA-N
XLogP2.18
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-acetyl-N-(3-methylsulfonylphenyl)piperidine-4-carboxamide
CID 33156130
3-(cyclopropanecarbonylamino)-N-(3-methylsulfonylphenyl)benzamide
CID 33156436
3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
CID 134214697
4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214617
4-[6-amino-2-[4-(trifluoromethyl)phenyl]purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214691
4-[6-amino-2-(3-phenylmethoxyphenyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 134214671
N-(3-sulfamoylphenyl)cycloheptanecarboxamide
CID 62590757
2-[(3-methylsulfonylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791259
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 134214734
(3S)-1-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9071839
N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110793299

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide (CID 166628711) is 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide is CS(=O)(=O)c1cccc(NC(=O)C2CCC(n3cnc4c(N)ncnc43)CC2)c1.
What is the InChIKey of 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide?
The InChIKey is ZBSYEZYIXGWFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-29(27,28)15-4-2-3-13(9-15)24-19(26)12-5-7-14(8-6-12)25-11-23-16-17(20)21-10-22-18(16)25/h2-4,9-12,14H,5-8H2,1H3,(H,24,26)(H2,20,21,22).
What are the key properties of 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide?
4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166628711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).