8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

C31H34F3N5O — CID 166451353

IUPAC8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCCCn1c(=O)cc(-c2ccc(C(F)(F)F)cc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C31H34F3N5O/c1-2-3-17-39-28(40)20-26(23-9-11-24(12-10-23)31(32,33)34)27-21-36-30(37-29(27)39)38-18-14-25(15-19-38)35-16-13-22-7-5-4-6-8-22/h4-12,20-21,25,35H,2-3,13-19H2,1H3
InChIKeyPNRUVNFKQNBWIK-UHFFFAOYSA-N
MW549.64 g/mol
LogP6.08
Rot. Bonds9

About 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one

8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166451353) has the molecular formula C31H34F3N5O and a molecular weight of 549.64 g/mol. Its IUPAC name is 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID166451353
Molecular FormulaC31H34F3N5O
Molecular Weight549.64 g/mol
Exact Mass549.27
IUPAC Name8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCCCn1c(=O)cc(-c2ccc(C(F)(F)F)cc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C31H34F3N5O/c1-2-3-17-39-28(40)20-26(23-9-11-24(12-10-23)31(32,33)34)27-21-36-30(37-29(27)39)38-18-14-25(15-19-38)35-16-13-22-7-5-4-6-8-22/h4-12,20-21,25,35H,2-3,13-19H2,1H3
InChIKeyPNRUVNFKQNBWIK-UHFFFAOYSA-N
XLogP6.08
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
Pyrido[2,3-d]pyrimidin-7-one 22
CID 5330349
Pyrido[2,3-d]pyrimidin-7-one 27
CID 5330354
Pyrido[2,3-d]pyrimidin-7-one 12
CID 5330339
N-[4-[5-methyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
CID 164624240
N-(cis-4-{[4-(Dimethylamino)-5-methylpyrimidin-2-yl]amino}-cyclohexyl)-3,4-difluorobenzamide
CID 9821717
2-[3-(4-Fluorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11187702
N-cyclohexyl-2-methyl-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 15603270

Frequently Asked Questions

What is the IUPAC name of 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 166451353) is 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CCCCn1c(=O)cc(-c2ccc(C(F)(F)F)cc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21.
What is the InChIKey of 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PNRUVNFKQNBWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O/c1-2-3-17-39-28(40)20-26(23-9-11-24(12-10-23)31(32,33)34)27-21-36-30(37-29(27)39)38-18-14-25(15-19-38)35-16-13-22-7-5-4-6-8-22/h4-12,20-21,25,35H,2-3,13-19H2,1H3.
What are the key properties of 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 549.64 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166451353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).