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

C25H22ClFN6O2 — CID 58073014

IUPAC4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)C(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H22ClFN6O2/c1-3-20-17(6-4-15-5-7-21(28)29-12-15)24(31-14-30-20)16-10-18(26)23(19(27)11-16)25(35)33-9-8-32(2)22(34)13-33/h5,7,10-12,14H,3,8-9,13H2,1-2H3,(H2,28,29)
InChIKeyWTZBKPPOAGVOMK-UHFFFAOYSA-N
MW492.94 g/mol
LogP2.79
Rot. Bonds3

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

4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one (PubChem CID 58073014) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one
PubChem CID58073014
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC Name4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one
SMILESCCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)C(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H22ClFN6O2/c1-3-20-17(6-4-15-5-7-21(28)29-12-15)24(31-14-30-20)16-10-18(26)23(19(27)11-16)25(35)33-9-8-32(2)22(34)13-33/h5,7,10-12,14H,3,8-9,13H2,1-2H3,(H2,28,29)
InChIKeyWTZBKPPOAGVOMK-UHFFFAOYSA-N
XLogP2.79
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 52.79
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-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one (CID 58073014) is 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one is CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)C(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one?
The InChIKey is WTZBKPPOAGVOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-3-20-17(6-4-15-5-7-21(28)29-12-15)24(31-14-30-20)16-10-18(26)23(19(27)11-16)25(35)33-9-8-32(2)22(34)13-33/h5,7,10-12,14H,3,8-9,13H2,1-2H3,(H2,28,29).
What are the key properties of 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one?
4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one has a molecular weight of 492.94 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 58073014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).