[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone

C31H36FN7O — CID 58072992

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C31H36FN7O/c1-3-28-26(9-6-22-7-11-29(33)34-18-22)30(36-21-35-28)24-8-10-25(27(32)17-24)31(40)39-15-13-38(14-16-39)20-23-5-4-12-37(2)19-23/h7-8,10-11,17-18,21,23H,3-5,12-16,19-20H2,1-2H3,(H2,33,34)
InChIKeyYBQHSAWMEUXDRL-UHFFFAOYSA-N
MW541.68 g/mol
LogP3.32
Rot. Bonds5

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 58072992) has the molecular formula C31H36FN7O and a molecular weight of 541.68 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID58072992
Molecular FormulaC31H36FN7O
Molecular Weight541.68 g/mol
Exact Mass541.30
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C31H36FN7O/c1-3-28-26(9-6-22-7-11-29(33)34-18-22)30(36-21-35-28)24-8-10-25(27(32)17-24)31(40)39-15-13-38(14-16-39)20-23-5-4-12-37(2)19-23/h7-8,10-11,17-18,21,23H,3-5,12-16,19-20H2,1-2H3,(H2,33,34)
InChIKeyYBQHSAWMEUXDRL-UHFFFAOYSA-N
XLogP3.32
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.68
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-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-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone (CID 58072992) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is YBQHSAWMEUXDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O/c1-3-28-26(9-6-22-7-11-29(33)34-18-22)30(36-21-35-28)24-8-10-25(27(32)17-24)31(40)39-15-13-38(14-16-39)20-23-5-4-12-37(2)19-23/h7-8,10-11,17-18,21,23H,3-5,12-16,19-20H2,1-2H3,(H2,33,34).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 541.68 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-fluorophenyl]-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58072992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).