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

C32H34ClN5O — CID 166451347

IUPAC5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)Cn1c(=O)cc(C#Cc2cccc(Cl)c2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C32H34ClN5O/c1-23(2)22-38-30(39)20-26(12-11-25-9-6-10-27(33)19-25)29-21-35-32(36-31(29)38)37-17-14-28(15-18-37)34-16-13-24-7-4-3-5-8-24/h3-10,19-21,23,28,34H,13-18,22H2,1-2H3
InChIKeyJHPBBKJQVUTCLE-UHFFFAOYSA-N
MW540.11 g/mol
LogP5.30
Rot. Bonds7

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

5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166451347) has the molecular formula C32H34ClN5O and a molecular weight of 540.11 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID166451347
Molecular FormulaC32H34ClN5O
Molecular Weight540.11 g/mol
Exact Mass539.25
IUPAC Name5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)Cn1c(=O)cc(C#Cc2cccc(Cl)c2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C32H34ClN5O/c1-23(2)22-38-30(39)20-26(12-11-25-9-6-10-27(33)19-25)29-21-35-32(36-31(29)38)37-17-14-28(15-18-37)34-16-13-24-7-4-3-5-8-24/h3-10,19-21,23,28,34H,13-18,22H2,1-2H3
InChIKeyJHPBBKJQVUTCLE-UHFFFAOYSA-N
XLogP5.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.11
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-cyclopentyl-5-(3-methoxyphenyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
CID 156767151
8-cyclopentyl-5-(furan-3-yl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
CID 156767124
8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 156767137
(4R)-1-(4,7-dimethylquinazolin-2-yl)-N-(2-phenylethyl)azepan-4-amine
CID 26344248
3-[8-cyclopentyl-7-oxo-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-6-yl]benzaldehyde
CID 156769359
8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 156769367
N-(2-phenylethyl)-1-pyridin-2-ylpiperidin-4-amine
CID 43675384
N-[2-(4-chlorophenyl)ethyl]-1-(2-phenylethyl)piperidin-4-amine
CID 30983457
N-(2-pyridin-3-ylethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 72912791
3-(3-chlorophenyl)-N-(2-phenylethyl)prop-2-ynamide
CID 23627864
N-(2-phenylethyl)-1-(2,2,2-trideuterioethyl)piperidin-4-amine
CID 118109233
ethane;fluoromethane;1-methyl-N-(2-phenylethyl)piperidin-4-amine
CID 144962776

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (CID 166451347) is 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is CC(C)Cn1c(=O)cc(C#Cc2cccc(Cl)c2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21.
What is the InChIKey of 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JHPBBKJQVUTCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O/c1-23(2)22-38-30(39)20-26(12-11-25-9-6-10-27(33)19-25)29-21-35-32(36-31(29)38)37-17-14-28(15-18-37)34-16-13-24-7-4-3-5-8-24/h3-10,19-21,23,28,34H,13-18,22H2,1-2H3.
What are the key properties of 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 540.11 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)ethynyl]-8-(2-methylpropyl)-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166451347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).