2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide

C24H34N8O — CID 89416775

IUPAC2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C24H34N8O/c25-17-20-21(22(26)33)23(30-24(29-20)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-27-11-16-31/h5-8,17,25,27H,1-4,9-16H2,(H2,26,33)(H,28,29,30)/b25-17+
InChIKeyGPGFCWXQUISDDZ-KOEQRZSOSA-N
MW450.59 g/mol
LogP2.14
Rot. Bonds8

About 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide

2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 89416775) has the molecular formula C24H34N8O and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide
PubChem CID89416775
Molecular FormulaC24H34N8O
Molecular Weight450.59 g/mol
Exact Mass450.29
IUPAC Name2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C24H34N8O/c25-17-20-21(22(26)33)23(30-24(29-20)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-27-11-16-31/h5-8,17,25,27H,1-4,9-16H2,(H2,26,33)(H,28,29,30)/b25-17+
InChIKeyGPGFCWXQUISDDZ-KOEQRZSOSA-N
XLogP2.14
TPSA123.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
6-(4-Acryloyl-piperazin-1-yl)-2-[4-(2-pyrrolidin-1-yl-ethyl)-phenylamino]-nicotinamide
CID 118038376
Dipyridodiazepinone deriv. 62
CID 463189
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 118716418
2-(2-Aminoethylamino)-4-(p-tolylamino)pyrimidine-5-carboxamide
CID 12017518
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methylanilino)pyrimidine-5-carboxamide
CID 56676482
N-(cyclopropylmethyl)-2-[methyl(2-phenylethyl)amino]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 153321106
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56678505
N-[3-[4-[3-cyclohexyl-5-(6-methyl-2-pyridinyl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711281
N-[3-[4-(3-cyclohexyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72713859

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide (CID 89416775) is 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCNCC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is GPGFCWXQUISDDZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H34N8O/c25-17-20-21(22(26)33)23(30-24(29-20)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-27-11-16-31/h5-8,17,25,27H,1-4,9-16H2,(H2,26,33)(H,28,29,30)/b25-17+.
What are the key properties of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 89416775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).