[2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate

C32H39N5O3 — CID 163214365

IUPAC[2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate
SMILESC#Cc1cc(=O)n(C2CCCC2)c2nc(N3CCC(OC(=O)NCCc4ccccc4)CC3C(C)(C)C)ncc12
InChIInChI=1S/C32H39N5O3/c1-5-23-19-28(38)37(24-13-9-10-14-24)29-26(23)21-34-30(35-29)36-18-16-25(20-27(36)32(2,3)4)40-31(39)33-17-15-22-11-7-6-8-12-22/h1,6-8,11-12,19,21,24-25,27H,9-10,13-18,20H2,2-4H3,(H,33,39)
InChIKeyOKSNKAXCGAFCLT-UHFFFAOYSA-N
MW541.70 g/mol
LogP5.24
Rot. Bonds6

About [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate

[2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate (PubChem CID 163214365) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Name[2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate
PubChem CID163214365
Molecular FormulaC32H39N5O3
Molecular Weight541.70 g/mol
Exact Mass541.31
IUPAC Name[2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate
SMILESC#Cc1cc(=O)n(C2CCCC2)c2nc(N3CCC(OC(=O)NCCc4ccccc4)CC3C(C)(C)C)ncc12
InChIInChI=1S/C32H39N5O3/c1-5-23-19-28(38)37(24-13-9-10-14-24)29-26(23)21-34-30(35-29)36-18-16-25(20-27(36)32(2,3)4)40-31(39)33-17-15-22-11-7-6-8-12-22/h1,6-8,11-12,19,21,24-25,27H,9-10,13-18,20H2,2-4H3,(H,33,39)
InChIKeyOKSNKAXCGAFCLT-UHFFFAOYSA-N
XLogP5.24
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.70
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate?
The IUPAC name of [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate (CID 163214365) is [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate.
What is the SMILES notation for [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate?
The canonical SMILES for [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate is C#Cc1cc(=O)n(C2CCCC2)c2nc(N3CCC(OC(=O)NCCc4ccccc4)CC3C(C)(C)C)ncc12.
What is the InChIKey of [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate?
The InChIKey is OKSNKAXCGAFCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-5-23-19-28(38)37(24-13-9-10-14-24)29-26(23)21-34-30(35-29)36-18-16-25(20-27(36)32(2,3)4)40-31(39)33-17-15-22-11-7-6-8-12-22/h1,6-8,11-12,19,21,24-25,27H,9-10,13-18,20H2,2-4H3,(H,33,39).
What are the key properties of [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate?
[2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate has a molecular weight of 541.70 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-(8-cyclopentyl-5-ethynyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)piperidin-4-yl] N-(2-phenylethyl)carbamate is sourced from PubChem (CID 163214365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).