4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

C24H27N7O3 — CID 23071543

IUPAC4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIInChI=1S/C24H27N7O3/c1-16(32)28-21-5-3-2-4-17(21)14-26-23-20(22(25)33)15-27-24(30-23)29-18-6-8-19(9-7-18)31-10-12-34-13-11-31/h2-9,15H,10-14H2,1H3,(H2,25,33)(H,28,32)(H2,26,27,29,30)
InChIKeyPVMSXHPUDKCGIP-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.73
Rot. Bonds8

About 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide

4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (PubChem CID 23071543) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
PubChem CID23071543
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide
SMILESCC(=O)Nc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O
InChIInChI=1S/C24H27N7O3/c1-16(32)28-21-5-3-2-4-17(21)14-26-23-20(22(25)33)15-27-24(30-23)29-18-6-8-19(9-7-18)31-10-12-34-13-11-31/h2-9,15H,10-14H2,1H3,(H2,25,33)(H,28,32)(H2,26,27,29,30)
InChIKeyPVMSXHPUDKCGIP-UHFFFAOYSA-N
XLogP2.73
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Momelotinib
CID 25062766
Prt-060318
CID 11493841
XL019
CID 57990869
2-((4-(4-Hydroxypiperidin-1-Yl)phenyl)amino)-5,11-Dimethyl-5h-Benzo[e]pyrimido [5,4-B][1,4]diazepin-6(11h)-One
CID 54592204
(2r)-N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]pyrrolidine-2-Carboxamide
CID 57991377
BI-3802
CID 131632978
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
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
3-Pyridinecarboxamide, 2-(4-morpholinyl)-N-phenyl-
CID 714698
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide (CID 23071543) is 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is CC(=O)Nc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O.
What is the InChIKey of 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
The InChIKey is PVMSXHPUDKCGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-16(32)28-21-5-3-2-4-17(21)14-26-23-20(22(25)33)15-27-24(30-23)29-18-6-8-19(9-7-18)31-10-12-34-13-11-31/h2-9,15H,10-14H2,1H3,(H2,25,33)(H,28,32)(H2,26,27,29,30).
What are the key properties of 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide?
4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamidophenyl)methylamino]-2-(4-morpholin-4-ylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 23071543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).