2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide

C29H31N7O4 — CID 122633893

IUPAC2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C
InChIInChI=1S/C29H31N7O4/c1-16-6-9-19(13-22(16)30)34-29-32-15-21(26(31-3)36-29)28(38)35-23-14-20(10-7-17(23)2)33-27(37)18-8-11-24(39-4)25(12-18)40-5/h6-15H,30H2,1-5H3,(H,33,37)(H,35,38)(H2,31,32,34,36)
InChIKeyWRWAKHBIIQQWLZ-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.98
Rot. Bonds9

About 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide

2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (PubChem CID 122633893) has the molecular formula C29H31N7O4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
PubChem CID122633893
Molecular FormulaC29H31N7O4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C
InChIInChI=1S/C29H31N7O4/c1-16-6-9-19(13-22(16)30)34-29-32-15-21(26(31-3)36-29)28(38)35-23-14-20(10-7-17(23)2)33-27(37)18-8-11-24(39-4)25(12-18)40-5/h6-15H,30H2,1-5H3,(H,33,37)(H,35,38)(H2,31,32,34,36)
InChIKeyWRWAKHBIIQQWLZ-UHFFFAOYSA-N
XLogP4.98
TPSA152.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-((3-acrylamido-4-methylphenyl)amino)-N-(2-methyl-5-(3,4,5-trimethoxybenzamido)phenyl)-4-(methylamino)pyrimidine-5-carboxamide
CID 122633900
Aurora Kinase Inhibitor II
CID 6610278
3-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-methoxy-phenyl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11813138
2-[(4-methoxybenzoyl)amino]-N-(2-pyridinyl)benzamide
CID 759561
3,4,5-Trimethoxy-N-[2-[(2-pyridinylamino)carbonyl]phenyl]benzamide
CID 990988
3,4-dimethoxy-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide
CID 1048934
N-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-pyridinecarboxamide
CID 4457834
N-(2-Amino-phenyl)-4-{[4-(3,4-dimethoxy-phenyl)-pyrimidin-2-ylamino]-methyl}-benzamide
CID 10004160
3-(3,4-Dimethoxy-phenyl)-2-[5-(3,4-dimethoxy-phenyl)-pyrimidin-2-yl]-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11006014
4-(3-Benzamidoanilino)-6,7-dimethoxyquinazoline
CID 22732253
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477
BRD4 Inhibitor-30
CID 118288047

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (CID 122633893) is 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)c(OC)c2)ccc1C.
What is the InChIKey of 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is WRWAKHBIIQQWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4/c1-16-6-9-19(13-22(16)30)34-29-32-15-21(26(31-3)36-29)28(38)35-23-14-20(10-7-17(23)2)33-27(37)18-8-11-24(39-4)25(12-18)40-5/h6-15H,30H2,1-5H3,(H,33,37)(H,35,38)(H2,31,32,34,36).
What are the key properties of 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylanilino)-N-[5-[(3,4-dimethoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).