4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide

C23H26N6O — CID 44561430

IUPAC4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C23H26N6O/c24-21(30)20-16-26-23(28-22(20)25-15-17-7-3-1-4-8-17)27-18-9-11-19(12-10-18)29-13-5-2-6-14-29/h1,3-4,7-12,16H,2,5-6,13-15H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyRVPIGKDPXAQVSI-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.92
Rot. Bonds7

About 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide

4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide (PubChem CID 44561430) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
PubChem CID44561430
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1NCc1ccccc1
InChIInChI=1S/C23H26N6O/c24-21(30)20-16-26-23(28-22(20)25-15-17-7-3-1-4-8-17)27-18-9-11-19(12-10-18)29-13-5-2-6-14-29/h1,3-4,7-12,16H,2,5-6,13-15H2,(H2,24,30)(H2,25,26,27,28)
InChIKeyRVPIGKDPXAQVSI-UHFFFAOYSA-N
XLogP3.92
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
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2-cyano-4-(cyclohexylamino)-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
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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-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(pyrrolidin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108903

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide (CID 44561430) is 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2ccc(N3CCCCC3)cc2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is RVPIGKDPXAQVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c24-21(30)20-16-26-23(28-22(20)25-15-17-7-3-1-4-8-17)27-18-9-11-19(12-10-18)29-13-5-2-6-14-29/h1,3-4,7-12,16H,2,5-6,13-15H2,(H2,24,30)(H2,25,26,27,28).
What are the key properties of 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide?
4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-(4-piperidin-1-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44561430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).