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

C33H41N5O — CID 156767126

IUPAC5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C#CC2CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C33H41N5O/c39-31-23-27(16-15-25-9-3-1-4-10-25)30-24-35-33(36-32(30)38(31)29-13-7-8-14-29)37-21-18-28(19-22-37)34-20-17-26-11-5-2-6-12-26/h2,5-6,11-12,23-25,28-29,34H,1,3-4,7-10,13-14,17-22H2
InChIKeyJVYSSRSGKFAPCN-UHFFFAOYSA-N
MW523.73 g/mol
LogP5.64
Rot. Bonds6

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

5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156767126) has the molecular formula C33H41N5O and a molecular weight of 523.73 g/mol. Its IUPAC name is 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID156767126
Molecular FormulaC33H41N5O
Molecular Weight523.73 g/mol
Exact Mass523.33
IUPAC Name5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C#CC2CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C33H41N5O/c39-31-23-27(16-15-25-9-3-1-4-10-25)30-24-35-33(36-32(30)38(31)29-13-7-8-14-29)37-21-18-28(19-22-37)34-20-17-26-11-5-2-6-12-26/h2,5-6,11-12,23-25,28-29,34H,1,3-4,7-10,13-14,17-22H2
InChIKeyJVYSSRSGKFAPCN-UHFFFAOYSA-N
XLogP5.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.73
LogP ≤ 55.64
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

N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 45
CID 5330231
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 46
CID 5330232
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 48
CID 5330234
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 69
CID 5330255
8-Cyclopentyl-2-(pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330261
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 3
CID 5330332
Pyrido[2,3-d]pyrimidin-7-one 5
CID 5330333
Pyrido[2,3-d]pyrimidin-7-one 6
CID 5330334
Pyrido[2,3-d]pyrimidin-7-one 8
CID 5330336
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (CID 156767126) is 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is O=c1cc(C#CC2CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1.
What is the InChIKey of 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JVYSSRSGKFAPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O/c39-31-23-27(16-15-25-9-3-1-4-10-25)30-24-35-33(36-32(30)38(31)29-13-7-8-14-29)37-21-18-28(19-22-37)34-20-17-26-11-5-2-6-12-26/h2,5-6,11-12,23-25,28-29,34H,1,3-4,7-10,13-14,17-22H2.
What are the key properties of 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 523.73 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylethynyl)-8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156767126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).