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

C33H35N5O — CID 156767145

IUPAC8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C#Cc2ccccc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C33H35N5O/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/h1-6,9-12,23-24,28-29,34H,7-8,13-14,17-22H2
InChIKeyVEWXKKUGOSUVMA-UHFFFAOYSA-N
MW517.68 g/mol
LogP5.11
Rot. Bonds6

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

8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156767145) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID156767145
Molecular FormulaC33H35N5O
Molecular Weight517.68 g/mol
Exact Mass517.28
IUPAC Name8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1cc(C#Cc2ccccc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1
InChIInChI=1S/C33H35N5O/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/h1-6,9-12,23-24,28-29,34H,7-8,13-14,17-22H2
InChIKeyVEWXKKUGOSUVMA-UHFFFAOYSA-N
XLogP5.11
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one (CID 156767145) is 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one is O=c1cc(C#Cc2ccccc2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc2n1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VEWXKKUGOSUVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O/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/h1-6,9-12,23-24,28-29,34H,7-8,13-14,17-22H2.
What are the key properties of 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one?
8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 517.68 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[4-(2-phenylethylamino)piperidin-1-yl]-5-(2-phenylethynyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156767145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).