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

C23H23N7O — CID 58073730

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCCc1ncnc(N2CCN(C(=O)c3ccccn3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H23N7O/c1-2-19-18(8-6-17-7-9-21(24)26-15-17)22(28-16-27-19)29-11-13-30(14-12-29)23(31)20-5-3-4-10-25-20/h3-5,7,9-10,15-16H,2,11-14H2,1H3,(H2,24,26)
InChIKeyHXOGYTDHOXWLMN-UHFFFAOYSA-N
MW413.49 g/mol
LogP1.77
Rot. Bonds3

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 58073730) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID58073730
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCCc1ncnc(N2CCN(C(=O)c3ccccn3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H23N7O/c1-2-19-18(8-6-17-7-9-21(24)26-15-17)22(28-16-27-19)29-11-13-30(14-12-29)23(31)20-5-3-4-10-25-20/h3-5,7,9-10,15-16H,2,11-14H2,1H3,(H2,24,26)
InChIKeyHXOGYTDHOXWLMN-UHFFFAOYSA-N
XLogP1.77
TPSA101.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.77
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]-pyridin-2-ylmethanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 58073730) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone is CCc1ncnc(N2CCN(C(=O)c3ccccn3)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]-pyridin-2-ylmethanone?
The InChIKey is HXOGYTDHOXWLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-2-19-18(8-6-17-7-9-21(24)26-15-17)22(28-16-27-19)29-11-13-30(14-12-29)23(31)20-5-3-4-10-25-20/h3-5,7,9-10,15-16H,2,11-14H2,1H3,(H2,24,26).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 413.49 g/mol, XLogP of 1.77, 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]-pyridin-2-ylmethanone is sourced from PubChem (CID 58073730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).