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

C33H41N5O2 — CID 156767135

IUPAC8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C#CC2(O)CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C33H41N5O2/c39-30-23-26(13-19-33(40)17-7-2-8-18-33)29-24-35-32(36-31(29)38(30)28-11-5-6-12-28)37-21-15-27(16-22-37)34-20-14-25-9-3-1-4-10-25/h1,3-4,9-10,23-24,27-28,34,40H,2,5-8,11-12,14-18,20-22H2
InChIKeyBJYIBQCQUIWDIL-UHFFFAOYSA-N
MW539.72 g/mol
LogP4.75
Rot. Bonds6

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

8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156767135) has the molecular formula C33H41N5O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156767135
Molecular FormulaC33H41N5O2
Molecular Weight539.72 g/mol
Exact Mass539.33
IUPAC Name8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C#CC2(O)CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C33H41N5O2/c39-30-23-26(13-19-33(40)17-7-2-8-18-33)29-24-35-32(36-31(29)38(30)28-11-5-6-12-28)37-21-15-27(16-22-37)34-20-14-25-9-3-1-4-10-25/h1,3-4,9-10,23-24,27-28,34,40H,2,5-8,11-12,14-18,20-22H2
InChIKeyBJYIBQCQUIWDIL-UHFFFAOYSA-N
XLogP4.75
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

PD-0183812
CID 5330258
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 71
CID 5330257
Pyrido[2,3-d]pyrimidin-7-one 9
CID 5330337
8-(2-Bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-ium-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 52940025
N-(1-benzylpiperidin-4-yl)-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 117849567
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 117849602
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-[1-(3-phenylpropyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 117849603
8-Cyclopentyl-5-(3-fluoro-4-methylphenyl)-2-(4-(phenethylamino)piperidin-1-yl)pyrido[2,3-d]pyrimidin-7(8h)-one
CID 156767131
8-Cyclopentyl-5-(4-fluoro-3-methylphenyl)-2-(4-(phenethylamino)piperidin-1-yl)pyrido[2,3-d]pyrimidin-7(8h)-one
CID 156767136
8-Cyclopentyl-2-(4-(phenethylamino)piperidin-1-yl)-5-(4-(trifluoromethyl)phenyl)pyrido[2,3-d]pyrimidin-7(8h)-one
CID 156767137
8-Cyclopentyl-2-(4-(phenethylamino)piperidin-1-yl)-5-(2-(trifluoromethyl)phenyl)pyrido[2,3-d]pyrimidin-7(8h)-one
CID 156767138
8-Cyclopentyl-2-(4-(phenethylamino)piperidin-1-yl)-5-(3-(trifluoromethyl)phenyl)pyrido[2,3-d]pyrimidin-7(8h)-one
CID 156767147

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (CID 156767135) is 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is O=c1cc(C#CC2(O)CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BJYIBQCQUIWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O2/c39-30-23-26(13-19-33(40)17-7-2-8-18-33)29-24-35-32(36-31(29)38(30)28-11-5-6-12-28)37-21-15-27(16-22-37)34-20-14-25-9-3-1-4-10-25/h1,3-4,9-10,23-24,27-28,34,40H,2,5-8,11-12,14-18,20-22H2.
What are the key properties of 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 539.72 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-5-[2-(1-hydroxycyclohexyl)ethynyl]-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156767135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).