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

C24H21ClN6O2 — CID 58072887

IUPAC4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H21ClN6O2/c1-2-20-18(6-3-15-4-8-21(26)28-12-15)23(30-14-29-20)16-5-7-17(19(25)11-16)24(33)31-10-9-27-22(32)13-31/h4-5,7-8,11-12,14H,2,9-10,13H2,1H3,(H2,26,28)(H,27,32)
InChIKeyFDFNMUHAWFSYOD-UHFFFAOYSA-N
MW460.93 g/mol
LogP2.31
Rot. Bonds3

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

4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one (PubChem CID 58072887) has the molecular formula C24H21ClN6O2 and a molecular weight of 460.93 g/mol. Its IUPAC name is 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one
PubChem CID58072887
Molecular FormulaC24H21ClN6O2
Molecular Weight460.93 g/mol
Exact Mass460.14
IUPAC Name4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H21ClN6O2/c1-2-20-18(6-3-15-4-8-21(26)28-12-15)23(30-14-29-20)16-5-7-17(19(25)11-16)24(33)31-10-9-27-22(32)13-31/h4-5,7-8,11-12,14H,2,9-10,13H2,1H3,(H2,26,28)(H,27,32)
InChIKeyFDFNMUHAWFSYOD-UHFFFAOYSA-N
XLogP2.31
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 52.31
H-Bond Donors ≤ 52
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-chlorobenzoyl]piperazin-2-one?
The IUPAC name of 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one (CID 58072887) is 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one is CCc1ncnc(-c2ccc(C(=O)N3CCNC(=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-chlorobenzoyl]piperazin-2-one?
The InChIKey is FDFNMUHAWFSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O2/c1-2-20-18(6-3-15-4-8-21(26)28-12-15)23(30-14-29-20)16-5-7-17(19(25)11-16)24(33)31-10-9-27-22(32)13-31/h4-5,7-8,11-12,14H,2,9-10,13H2,1H3,(H2,26,28)(H,27,32).
What are the key properties of 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one?
4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chlorobenzoyl]piperazin-2-one has a molecular weight of 460.93 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 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-chlorobenzoyl]piperazin-2-one is sourced from PubChem (CID 58072887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).