N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide

C28H25N7O — CID 122297788

IUPACN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc(-n5cccn5)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C28H25N7O/c1-19-7-9-22(10-8-19)32-26-18-27(31-20(2)30-26)33-23-11-13-24(14-12-23)34-28(36)21-5-3-6-25(17-21)35-16-4-15-29-35/h3-18H,1-2H3,(H,34,36)(H2,30,31,32,33)
InChIKeyAZIJDQAIBXBXGR-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.02
Rot. Bonds7

About N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide

N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide (PubChem CID 122297788) has the molecular formula C28H25N7O and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide
PubChem CID122297788
Molecular FormulaC28H25N7O
Molecular Weight475.56 g/mol
Exact Mass475.21
IUPAC NameN-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide
SMILESCc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc(-n5cccn5)c4)cc3)nc(C)n2)cc1
InChIInChI=1S/C28H25N7O/c1-19-7-9-22(10-8-19)32-26-18-27(31-20(2)30-26)33-23-11-13-24(14-12-23)34-28(36)21-5-3-6-25(17-21)35-16-4-15-29-35/h3-18H,1-2H3,(H,34,36)(H2,30,31,32,33)
InChIKeyAZIJDQAIBXBXGR-UHFFFAOYSA-N
XLogP6.02
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698189
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(tetrazol-1-yl)benzamide
CID 122296448
N-(3-fluorophenyl)-3-pyrazol-1-ylbenzamide
CID 95968194
4-cyano-N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]benzamide
CID 122290401
N-(3-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698188
3-bromo-N-(4-pyrazol-1-ylphenyl)benzamide
CID 35761421
3-methoxy-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31923113
2-chloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 46268011
N-(3-pyrazol-1-ylphenyl)-3-(tetrazol-1-yl)benzamide
CID 55700294
3-bromo-N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]benzamide
CID 122296946
N-[4-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 122290412
3-amino-4-methyl-N-(4-pyrazol-1-ylphenyl)benzamide
CID 35275378

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide (CID 122297788) is N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide is Cc1ccc(Nc2cc(Nc3ccc(NC(=O)c4cccc(-n5cccn5)c4)cc3)nc(C)n2)cc1.
What is the InChIKey of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide?
The InChIKey is AZIJDQAIBXBXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O/c1-19-7-9-22(10-8-19)32-26-18-27(31-20(2)30-26)33-23-11-13-24(14-12-23)34-28(36)21-5-3-6-25(17-21)35-16-4-15-29-35/h3-18H,1-2H3,(H,34,36)(H2,30,31,32,33).
What are the key properties of N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide?
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide has a molecular weight of 475.56 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 122297788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).