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

C28H29N7O3 — CID 122633876

IUPAC2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)cc2)ccc1C
InChIInChI=1S/C28H29N7O3/c1-16-5-9-19(13-23(16)29)33-28-31-15-22(25(30-3)35-28)27(37)34-24-14-20(10-6-17(24)2)32-26(36)18-7-11-21(38-4)12-8-18/h5-15H,29H2,1-4H3,(H,32,36)(H,34,37)(H2,30,31,33,35)
InChIKeyHRDDPPPFZXRKGH-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.97
Rot. Bonds8

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

2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (PubChem CID 122633876) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
PubChem CID122633876
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC Name2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)cc2)ccc1C
InChIInChI=1S/C28H29N7O3/c1-16-5-9-19(13-23(16)29)33-28-31-15-22(25(30-3)35-28)27(37)34-24-14-20(10-6-17(24)2)32-26(36)18-7-11-21(38-4)12-8-18/h5-15H,29H2,1-4H3,(H,32,36)(H,34,37)(H2,30,31,33,35)
InChIKeyHRDDPPPFZXRKGH-UHFFFAOYSA-N
XLogP4.97
TPSA143.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
N-{3-[(3-{4-[(4-Methoxyphenyl)amino]-1,3,5-Triazin-2-Yl}pyridin-2-Yl)amino]-4-Methylphenyl}-4-[(4-Methylpiperazin-1-Yl)methyl]benzamide
CID 25195368
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 10
CID 57340657
4-methoxy-N-pyridin-2-ylbenzamide
CID 821599
2-[[5-Chloro-2-(4-dimethylphosphoryl-2-methoxyanilino)pyrimidin-4-yl]amino]benzamide
CID 68165375
N-(2,6-dimethylphenyl)-4-[[4-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 72724930
N-(2-methylphenyl)-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724932
N-[5-(ethylaminomethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314165
N-[2-methyl-5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314166
N-[2-methyl-5-[(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76314167
N-[2-methyl-5-[[methyl(propyl)amino]methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76328610

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide (CID 122633876) is 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is CNc1nc(Nc2ccc(C)c(N)c2)ncc1C(=O)Nc1cc(NC(=O)c2ccc(OC)cc2)ccc1C.
What is the InChIKey of 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is HRDDPPPFZXRKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-16-5-9-19(13-23(16)29)33-28-31-15-22(25(30-3)35-28)27(37)34-24-14-20(10-6-17(24)2)32-26(36)18-7-11-21(38-4)12-8-18/h5-15H,29H2,1-4H3,(H,32,36)(H,34,37)(H2,30,31,33,35).
What are the key properties of 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide?
2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-4-methylanilino)-N-[5-[(4-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 122633876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).