5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide

C29H27N7O — CID 122296084

IUPAC5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C)cc3)n2)cc1
InChIInChI=1S/C29H27N7O/c1-19-9-11-24(12-10-19)34-29-31-20(2)17-27(35-29)32-22-13-15-23(16-14-22)33-28(37)26-18-30-36(21(26)3)25-7-5-4-6-8-25/h4-18H,1-3H3,(H,33,37)(H2,31,32,34,35)
InChIKeyZTGHZCMDTJJMGW-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.33
Rot. Bonds7

About 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide

5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 122296084) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide
PubChem CID122296084
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C)cc3)n2)cc1
InChIInChI=1S/C29H27N7O/c1-19-9-11-24(12-10-19)34-29-31-20(2)17-27(35-29)32-22-13-15-23(16-14-22)33-28(37)26-18-30-36(21(26)3)25-7-5-4-6-8-25/h4-18H,1-3H3,(H,33,37)(H2,31,32,34,35)
InChIKeyZTGHZCMDTJJMGW-UHFFFAOYSA-N
XLogP6.33
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide (CID 122296084) is 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4cnn(-c5ccccc5)c4C)cc3)n2)cc1.
What is the InChIKey of 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZTGHZCMDTJJMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c1-19-9-11-24(12-10-19)34-29-31-20(2)17-27(35-29)32-22-13-15-23(16-14-22)33-28(37)26-18-30-36(21(26)3)25-7-5-4-6-8-25/h4-18H,1-3H3,(H,33,37)(H2,31,32,34,35).
What are the key properties of 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide?
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 122296084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).