1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone

C26H25ClN6O2 — CID 58072876

IUPAC1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H25ClN6O2/c1-3-23-21(7-4-18-5-9-24(28)29-15-18)25(31-16-30-23)19-6-8-20(22(27)14-19)26(35)33-12-10-32(11-13-33)17(2)34/h5-6,8-9,14-16H,3,10-13H2,1-2H3,(H2,28,29)
InChIKeyTZFPAPDORLMPQE-UHFFFAOYSA-N
MW488.98 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone

1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone (PubChem CID 58072876) has the molecular formula C26H25ClN6O2 and a molecular weight of 488.98 g/mol. Its IUPAC name is 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone
PubChem CID58072876
Molecular FormulaC26H25ClN6O2
Molecular Weight488.98 g/mol
Exact Mass488.17
IUPAC Name1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H25ClN6O2/c1-3-23-21(7-4-18-5-9-24(28)29-15-18)25(31-16-30-23)19-6-8-20(22(27)14-19)26(35)33-12-10-32(11-13-33)17(2)34/h5-6,8-9,14-16H,3,10-13H2,1-2H3,(H2,28,29)
InChIKeyTZFPAPDORLMPQE-UHFFFAOYSA-N
XLogP3.04
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone 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 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone (CID 58072876) is 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone?
The InChIKey is TZFPAPDORLMPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O2/c1-3-23-21(7-4-18-5-9-24(28)29-15-18)25(31-16-30-23)19-6-8-20(22(27)14-19)26(35)33-12-10-32(11-13-33)17(2)34/h5-6,8-9,14-16H,3,10-13H2,1-2H3,(H2,28,29).
What are the key properties of 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone has a molecular weight of 488.98 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58072876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).