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

C31H29N5O — CID 18374944

IUPAC8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N5O/c37-28-19-14-25-22-32-31(33-26-15-17-27(18-16-26)35-20-8-3-9-21-35)34-30(25)36(28)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-2,4-7,10-19,22,29H,3,8-9,20-21H2,(H,32,33,34)
InChIKeyFQCRWDPYJJAAAI-UHFFFAOYSA-N
MW487.61 g/mol
LogP6.16
Rot. Bonds6

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

8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18374944) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID18374944
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N5O/c37-28-19-14-25-22-32-31(33-26-15-17-27(18-16-26)35-20-8-3-9-21-35)34-30(25)36(28)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-2,4-7,10-19,22,29H,3,8-9,20-21H2,(H,32,33,34)
InChIKeyFQCRWDPYJJAAAI-UHFFFAOYSA-N
XLogP6.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.16
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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Related Compounds

8-[bis(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375050
2-anilino-8-benzhydrylpyrido[2,3-d]pyrimidin-7-one
CID 18374988
8-(1,1-diphenylpropan-2-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375264
8-hex-3-yn-2-yl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374890
2-anilino-8-[(2-methylphenyl)-phenylmethyl]pyrido[2,3-d]pyrimidin-7-one
CID 18375225
8-(1,5-diphenoxypentan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375017
8-(furan-2-ylmethyl)-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375191
2-[4-(4-methylpiperazin-1-yl)anilino]-8-(2-phenylpropyl)pyrido[2,3-d]pyrimidin-7-one
CID 70112939
8-(1-cyclohexylpropyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374893
2-anilino-8-(2,2,2-trifluoro-1-phenylethyl)pyrido[2,3-d]pyrimidin-7-one
CID 18374843
8-(1-phenylprop-2-ynyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375109
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
CID 18375092

Frequently Asked Questions

What is the IUPAC name of 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 18374944) is 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc(N4CCCCC4)cc3)nc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FQCRWDPYJJAAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O/c37-28-19-14-25-22-32-31(33-26-15-17-27(18-16-26)35-20-8-3-9-21-35)34-30(25)36(28)29(23-10-4-1-5-11-23)24-12-6-2-7-13-24/h1-2,4-7,10-19,22,29H,3,8-9,20-21H2,(H,32,33,34).
What are the key properties of 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 487.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18374944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).