[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

C25H24ClFN6O — CID 53354570

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClFN6O/c1-3-21-18(6-4-16-5-7-22(28)29-14-16)24(31-15-30-21)17-12-19(26)23(20(27)13-17)25(34)33-10-8-32(2)9-11-33/h5,7,12-15H,3,8-11H2,1-2H3,(H2,28,29)
InChIKeyWOMZEPGGVURQNJ-UHFFFAOYSA-N
MW478.96 g/mol
LogP3.26
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 53354570) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID53354570
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24ClFN6O/c1-3-21-18(6-4-16-5-7-22(28)29-14-16)24(31-15-30-21)17-12-19(26)23(20(27)13-17)25(34)33-10-8-32(2)9-11-33/h5,7,12-15H,3,8-11H2,1-2H3,(H2,28,29)
InChIKeyWOMZEPGGVURQNJ-UHFFFAOYSA-N
XLogP3.26
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone (CID 53354570) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)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-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WOMZEPGGVURQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c1-3-21-18(6-4-16-5-7-22(28)29-14-16)24(31-15-30-21)17-12-19(26)23(20(27)13-17)25(34)33-10-8-32(2)9-11-33/h5,7,12-15H,3,8-11H2,1-2H3,(H2,28,29).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 478.96 g/mol, XLogP of 3.26, 3 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-chloro-6-fluorophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 53354570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).