4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C22H29N7O3 — CID 118734735

IUPAC4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C22H29N7O3/c1-28-12-10-18(11-13-28)25-21(30)15-6-8-17(9-7-15)26-22-23-14-19(29(31)32)20(27-22)24-16-4-2-3-5-16/h6-9,14,16,18H,2-5,10-13H2,1H3,(H,25,30)(H2,23,24,26,27)
InChIKeySHSZAMVIYLNZHA-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.31
Rot. Bonds7

About 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 118734735) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID118734735
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)CC1
InChIInChI=1S/C22H29N7O3/c1-28-12-10-18(11-13-28)25-21(30)15-6-8-17(9-7-15)26-22-23-14-19(29(31)32)20(27-22)24-16-4-2-3-5-16/h6-9,14,16,18H,2-5,10-13H2,1H3,(H,25,30)(H2,23,24,26,27)
InChIKeySHSZAMVIYLNZHA-UHFFFAOYSA-N
XLogP3.31
TPSA125.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 155524810
CID 155524810
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-[[7-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]amino]-N-propan-2-ylbenzamide
CID 67101940
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 90358627
methane;N-(1-methylpiperidin-4-yl)-4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 158698193
4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 11518075
4-[(9-cyclopentyl-7,7-difluoro-6-oxo-5,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58015148
4-[(5-methyl-4-piperazin-1-ylpyrimidin-2-yl)amino]-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 86713607
N-(1-methylpiperidin-4-yl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzamide
CID 44563117
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822
4-acetamido-N-(1-methylpiperidin-4-yl)benzamide
CID 47114509
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774895

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 118734735) is 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(Nc3ncc([N+](=O)[O-])c(NC4CCCC4)n3)cc2)CC1.
What is the InChIKey of 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is SHSZAMVIYLNZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-28-12-10-18(11-13-28)25-21(30)15-6-8-17(9-7-15)26-22-23-14-19(29(31)32)20(27-22)24-16-4-2-3-5-16/h6-9,14,16,18H,2-5,10-13H2,1H3,(H,25,30)(H2,23,24,26,27).
What are the key properties of 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 439.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 118734735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).