[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone

C28H29ClN6O — CID 53353178

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H29ClN6O/c1-2-25-23(9-6-19-7-11-26(30)31-17-19)27(33-18-32-25)20-8-10-22(24(29)16-20)28(36)35-14-12-34(13-15-35)21-4-3-5-21/h7-8,10-11,16-18,21H,2-5,12-15H2,1H3,(H2,30,31)
InChIKeyOIYXEHIRFQIXQT-UHFFFAOYSA-N
MW501.03 g/mol
LogP4.05
Rot. Bonds4

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone (PubChem CID 53353178) has the molecular formula C28H29ClN6O and a molecular weight of 501.03 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone
PubChem CID53353178
Molecular FormulaC28H29ClN6O
Molecular Weight501.03 g/mol
Exact Mass500.21
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C28H29ClN6O/c1-2-25-23(9-6-19-7-11-26(30)31-17-19)27(33-18-32-25)20-8-10-22(24(29)16-20)28(36)35-14-12-34(13-15-35)21-4-3-5-21/h7-8,10-11,16-18,21H,2-5,12-15H2,1H3,(H2,30,31)
InChIKeyOIYXEHIRFQIXQT-UHFFFAOYSA-N
XLogP4.05
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone 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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone (CID 53353178) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCC4)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
The InChIKey is OIYXEHIRFQIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O/c1-2-25-23(9-6-19-7-11-26(30)31-17-19)27(33-18-32-25)20-8-10-22(24(29)16-20)28(36)35-14-12-34(13-15-35)21-4-3-5-21/h7-8,10-11,16-18,21H,2-5,12-15H2,1H3,(H2,30,31).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone has a molecular weight of 501.03 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorophenyl]-(4-cyclobutylpiperazin-1-yl)methanone is sourced from PubChem (CID 53353178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).