6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C36H33F3N8O — CID 70934438

IUPAC6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C36H33F3N8O/c1-22-32(23(2)47(45-22)29-8-4-3-5-9-29)31-19-24-21-41-35(43-27-13-11-26(12-14-27)42-28-15-17-40-18-16-28)44-33(24)46(34(31)48)30-10-6-7-25(20-30)36(37,38)39/h3-14,19-21,28,40,42H,15-18H2,1-2H3,(H,41,43,44)
InChIKeyHJYNHKZCZYCWRA-UHFFFAOYSA-N
MW650.71 g/mol
LogP7.18
Rot. Bonds7

About 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934438) has the molecular formula C36H33F3N8O and a molecular weight of 650.71 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID70934438
Molecular FormulaC36H33F3N8O
Molecular Weight650.71 g/mol
Exact Mass650.27
IUPAC Name6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1nn(-c2ccccc2)c(C)c1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C36H33F3N8O/c1-22-32(23(2)47(45-22)29-8-4-3-5-9-29)31-19-24-21-41-35(43-27-13-11-26(12-14-27)42-28-15-17-40-18-16-28)44-33(24)46(34(31)48)30-10-6-7-25(20-30)36(37,38)39/h3-14,19-21,28,40,42H,15-18H2,1-2H3,(H,41,43,44)
InChIKeyHJYNHKZCZYCWRA-UHFFFAOYSA-N
XLogP7.18
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 70934438) is 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is Cc1nn(-c2ccccc2)c(C)c1-c1cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc2n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HJYNHKZCZYCWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N8O/c1-22-32(23(2)47(45-22)29-8-4-3-5-9-29)31-19-24-21-41-35(43-27-13-11-26(12-14-27)42-28-15-17-40-18-16-28)44-33(24)46(34(31)48)30-10-6-7-25(20-30)36(37,38)39/h3-14,19-21,28,40,42H,15-18H2,1-2H3,(H,41,43,44).
What are the key properties of 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 650.71 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(piperidin-4-ylamino)anilino]-8-[3-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).