(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one

C17H23N9O2 — CID 174296040

IUPAC(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Nc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C17H23N9O2/c1-3-24-6-8-25(9-7-24)14(27)11(2)19-16-21-15(18)26-17(22-16)20-13(23-26)12-5-4-10-28-12/h4-5,10-11H,3,6-9H2,1-2H3,(H3,18,19,20,21,22,23)/t11-/m0/s1
InChIKeySQNQQSQLXYMKDY-NSHDSACASA-N
MW385.43 g/mol
LogP0.33
Rot. Bonds5

About (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one

(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 174296040) has the molecular formula C17H23N9O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID174296040
Molecular FormulaC17H23N9O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Nc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
InChIInChI=1S/C17H23N9O2/c1-3-24-6-8-25(9-7-24)14(27)11(2)19-16-21-15(18)26-17(22-16)20-13(23-26)12-5-4-10-28-12/h4-5,10-11H,3,6-9H2,1-2H3,(H3,18,19,20,21,22,23)/t11-/m0/s1
InChIKeySQNQQSQLXYMKDY-NSHDSACASA-N
XLogP0.33
TPSA130.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one (CID 174296040) is (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(C(=O)[C@H](C)Nc2nc(N)n3nc(-c4ccco4)nc3n2)CC1.
What is the InChIKey of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is SQNQQSQLXYMKDY-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N9O2/c1-3-24-6-8-25(9-7-24)14(27)11(2)19-16-21-15(18)26-17(22-16)20-13(23-26)12-5-4-10-28-12/h4-5,10-11H,3,6-9H2,1-2H3,(H3,18,19,20,21,22,23)/t11-/m0/s1.
What are the key properties of (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one?
(2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 385.43 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]-1-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 174296040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).