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

C25H24N6O3 — CID 58072539

IUPAC4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24N6O3/c1-3-20-18(7-4-16-5-9-22(26)28-13-16)24(30-15-29-20)17-6-8-19(21(12-17)34-2)25(33)31-11-10-27-23(32)14-31/h5-6,8-9,12-13,15H,3,10-11,14H2,1-2H3,(H2,26,28)(H,27,32)
InChIKeyVKNPVEGBOPKZQJ-UHFFFAOYSA-N
MW456.51 g/mol
LogP1.66
Rot. Bonds4

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

4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one (PubChem CID 58072539) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one
PubChem CID58072539
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C25H24N6O3/c1-3-20-18(7-4-16-5-9-22(26)28-13-16)24(30-15-29-20)17-6-8-19(21(12-17)34-2)25(33)31-11-10-27-23(32)14-31/h5-6,8-9,12-13,15H,3,10-11,14H2,1-2H3,(H2,26,28)(H,27,32)
InChIKeyVKNPVEGBOPKZQJ-UHFFFAOYSA-N
XLogP1.66
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxybenzoyl]piperazin-2-one?
The IUPAC name of 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one (CID 58072539) is 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one?
The canonical SMILES for 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one is CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one?
The InChIKey is VKNPVEGBOPKZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c1-3-20-18(7-4-16-5-9-22(26)28-13-16)24(30-15-29-20)17-6-8-19(21(12-17)34-2)25(33)31-11-10-27-23(32)14-31/h5-6,8-9,12-13,15H,3,10-11,14H2,1-2H3,(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-methoxybenzoyl]piperazin-2-one?
4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxybenzoyl]piperazin-2-one has a molecular weight of 456.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxybenzoyl]piperazin-2-one is sourced from PubChem (CID 58072539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).