[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

C22H22N6O2 — CID 58073643

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H22N6O2/c1-2-18-17(7-5-16-6-8-20(23)24-14-16)21(26-15-25-18)27-9-11-28(12-10-27)22(29)19-4-3-13-30-19/h3-4,6,8,13-15H,2,9-12H2,1H3,(H2,23,24)
InChIKeyLPWMGXFYMASJBJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.97
Rot. Bonds3

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 58073643) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID58073643
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H22N6O2/c1-2-18-17(7-5-16-6-8-20(23)24-14-16)21(26-15-25-18)27-9-11-28(12-10-27)22(29)19-4-3-13-30-19/h3-4,6,8,13-15H,2,9-12H2,1H3,(H2,23,24)
InChIKeyLPWMGXFYMASJBJ-UHFFFAOYSA-N
XLogP1.97
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone (CID 58073643) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is CCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is LPWMGXFYMASJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-18-17(7-5-16-6-8-20(23)24-14-16)21(26-15-25-18)27-9-11-28(12-10-27)22(29)19-4-3-13-30-19/h3-4,6,8,13-15H,2,9-12H2,1H3,(H2,23,24).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 402.46 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 58073643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).