8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C32H28F3N5O — CID 18374880

IUPAC8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H28F3N5O/c33-32(34,35)27-12-6-5-11-26(27)29(22-9-3-1-4-10-22)40-28(41)18-13-23-21-36-31(38-30(23)40)37-24-14-16-25(17-15-24)39-19-7-2-8-20-39/h1,3-6,9-18,21,29H,2,7-8,19-20H2,(H,36,37,38)
InChIKeyKPPMQXSTMWANKK-UHFFFAOYSA-N
MW555.60 g/mol
LogP7.18
Rot. Bonds6

About 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18374880) has the molecular formula C32H28F3N5O and a molecular weight of 555.60 g/mol. Its IUPAC name is 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID18374880
Molecular FormulaC32H28F3N5O
Molecular Weight555.60 g/mol
Exact Mass555.22
IUPAC Name8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C32H28F3N5O/c33-32(34,35)27-12-6-5-11-26(27)29(22-9-3-1-4-10-22)40-28(41)18-13-23-21-36-31(38-30(23)40)37-24-14-16-25(17-15-24)39-19-7-2-8-20-39/h1,3-6,9-18,21,29H,2,7-8,19-20H2,(H,36,37,38)
InChIKeyKPPMQXSTMWANKK-UHFFFAOYSA-N
XLogP7.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 18374880) is 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is KPPMQXSTMWANKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O/c33-32(34,35)27-12-6-5-11-26(27)29(22-9-3-1-4-10-22)40-28(41)18-13-23-21-36-31(38-30(23)40)37-24-14-16-25(17-15-24)39-19-7-2-8-20-39/h1,3-6,9-18,21,29H,2,7-8,19-20H2,(H,36,37,38).
What are the key properties of 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 555.60 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[phenyl-[2-(trifluoromethyl)phenyl]methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18374880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).