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

C29H35N5O2 — CID 166451321

IUPAC5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)cc(C#CC2(O)CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C29H35N5O2/c1-33-26(35)20-23(10-16-29(36)14-6-3-7-15-29)25-21-31-28(32-27(25)33)34-18-12-24(13-19-34)30-17-11-22-8-4-2-5-9-22/h2,4-5,8-9,20-21,24,30,36H,3,6-7,11-15,17-19H2,1H3
InChIKeyFSXRZMNTQKABGR-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.18
Rot. Bonds5

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

5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 166451321) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID166451321
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)cc(C#CC2(O)CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21
InChIInChI=1S/C29H35N5O2/c1-33-26(35)20-23(10-16-29(36)14-6-3-7-15-29)25-21-31-28(32-27(25)33)34-18-12-24(13-19-34)30-17-11-22-8-4-2-5-9-22/h2,4-5,8-9,20-21,24,30,36H,3,6-7,11-15,17-19H2,1H3
InChIKeyFSXRZMNTQKABGR-UHFFFAOYSA-N
XLogP3.18
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.18
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

N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 71
CID 5330257
Pyrido[2,3-d]pyrimidin-7-one 9
CID 5330337
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 36
CID 5330222
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
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 18
CID 5330204
4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 45488476
N-benzyl-2-[3-(2-methylpiperidin-1-yl)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488608
N-benzyl-4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]pyrimidine-5-carboxamide
CID 45488733
N-[4-[5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
CID 164624899
N-[1-[4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide
CID 66635295
N-[1-[4-[2-[2-(4,4-dimethylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635484
N-[1-[4-[2-[2-(4-methylidenepiperidin-1-yl)pyrimidin-5-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635521

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one (CID 166451321) is 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)cc(C#CC2(O)CCCCC2)c2cnc(N3CCC(NCCc4ccccc4)CC3)nc21.
What is the InChIKey of 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FSXRZMNTQKABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-33-26(35)20-23(10-16-29(36)14-6-3-7-15-29)25-21-31-28(32-27(25)33)34-18-12-24(13-19-34)30-17-11-22-8-4-2-5-9-22/h2,4-5,8-9,20-21,24,30,36H,3,6-7,11-15,17-19H2,1H3.
What are the key properties of 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one?
5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 485.63 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxycyclohexyl)ethynyl]-8-methyl-2-[4-(2-phenylethylamino)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166451321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).