[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone

C20H19N7O2 — CID 58073665

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCc1ncnc(N2CCN(C(=O)c3ccno3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H19N7O2/c1-14-16(4-2-15-3-5-18(21)22-12-15)19(24-13-23-14)26-8-10-27(11-9-26)20(28)17-6-7-25-29-17/h3,5-7,12-13H,8-11H2,1H3,(H2,21,22)
InChIKeyZHFHVOVEHKYNKB-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.11
Rot. Bonds2

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 58073665) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID58073665
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCc1ncnc(N2CCN(C(=O)c3ccno3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H19N7O2/c1-14-16(4-2-15-3-5-18(21)22-12-15)19(24-13-23-14)26-8-10-27(11-9-26)20(28)17-6-7-25-29-17/h3,5-7,12-13H,8-11H2,1H3,(H2,21,22)
InChIKeyZHFHVOVEHKYNKB-UHFFFAOYSA-N
XLogP1.11
TPSA114.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone (CID 58073665) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone is Cc1ncnc(N2CCN(C(=O)c3ccno3)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is ZHFHVOVEHKYNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-14-16(4-2-15-3-5-18(21)22-12-15)19(24-13-23-14)26-8-10-27(11-9-26)20(28)17-6-7-25-29-17/h3,5-7,12-13H,8-11H2,1H3,(H2,21,22).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 389.42 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 58073665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).