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

C31H34F3N5O — CID 166451352

IUPAC8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)Cn1c(=O)cc(-c2ccc(C(F)(F)F)cc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C31H34F3N5O/c1-21(2)20-39-28(40)18-26(23-8-10-24(11-9-23)31(32,33)34)27-19-36-30(37-29(27)39)38-16-13-25(14-17-38)35-15-12-22-6-4-3-5-7-22/h3-11,18-19,21,25,35H,12-17,20H2,1-2H3
InChIKeySJAKVGOOGSELCF-UHFFFAOYSA-N
MW549.64 g/mol
LogP5.93
Rot. Bonds8

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

8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166451352) has the molecular formula C31H34F3N5O and a molecular weight of 549.64 g/mol. Its IUPAC name is 8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID166451352
Molecular FormulaC31H34F3N5O
Molecular Weight549.64 g/mol
Exact Mass549.27
IUPAC Name8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)Cn1c(=O)cc(-c2ccc(C(F)(F)F)cc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C31H34F3N5O/c1-21(2)20-39-28(40)18-26(23-8-10-24(11-9-23)31(32,33)34)27-19-36-30(37-29(27)39)38-16-13-25(14-17-38)35-15-12-22-6-4-3-5-7-22/h3-11,18-19,21,25,35H,12-17,20H2,1-2H3
InChIKeySJAKVGOOGSELCF-UHFFFAOYSA-N
XLogP5.93
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
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
2-[3-(4-Fluorophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 11187702
N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3,4-difluorobenzamide
CID 45484995
N-(((cis)-4-(4-(dimethylamino)-5-methylpyrimidin-2-ylamino)cyclohexyl)methyl)-3-(trifluoromethyl)benzamide
CID 45485002
N-((cis)-4-(4-(dimethylamino)-5-ethylpyrimidin-2-ylamino)cyclohexyl)-3,4-difluorobenzamide
CID 45485029
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-3-(trifluoromethyl)benzamide
CID 46886052
(3S)-1-[2-(3-ethylanilino)pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 57326609
2-amino-4-[[(1S)-1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 118627746
4-amino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-3-methyl-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 129262447

Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one (CID 166451352) is 8-(2-methylpropyl)-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-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is CC(C)Cn1c(=O)cc(-c2ccc(C(F)(F)F)cc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21.
What is the InChIKey of 8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SJAKVGOOGSELCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O/c1-21(2)20-39-28(40)18-26(23-8-10-24(11-9-23)31(32,33)34)27-19-36-30(37-29(27)39)38-16-13-25(14-17-38)35-15-12-22-6-4-3-5-7-22/h3-11,18-19,21,25,35H,12-17,20H2,1-2H3.
What are the key properties of 8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one?
8-(2-methylpropyl)-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 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).