5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one

C21H26N10O2S — CID 56943874

IUPAC5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(C(=O)CC3CC3)CC2)c2nc(N)n3nc(-c4nccs4)nc3c21
InChIInChI=1S/C21H26N10O2S/c1-27-15-17(25-20(22)31-18(15)24-16(26-31)19-23-4-11-34-19)30(21(27)33)10-7-28-5-8-29(9-6-28)14(32)12-13-2-3-13/h4,11,13H,2-3,5-10,12H2,1H3,(H2,22,25)
InChIKeyAOBZWDHFDHKBBM-UHFFFAOYSA-N
MW482.57 g/mol
LogP0.43
Rot. Bonds6

About 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56943874) has the molecular formula C21H26N10O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56943874
Molecular FormulaC21H26N10O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Name5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(C(=O)CC3CC3)CC2)c2nc(N)n3nc(-c4nccs4)nc3c21
InChIInChI=1S/C21H26N10O2S/c1-27-15-17(25-20(22)31-18(15)24-16(26-31)19-23-4-11-34-19)30(21(27)33)10-7-28-5-8-29(9-6-28)14(32)12-13-2-3-13/h4,11,13H,2-3,5-10,12H2,1H3,(H2,22,25)
InChIKeyAOBZWDHFDHKBBM-UHFFFAOYSA-N
XLogP0.43
TPSA132.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56943874) is 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(C(=O)CC3CC3)CC2)c2nc(N)n3nc(-c4nccs4)nc3c21.
What is the InChIKey of 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is AOBZWDHFDHKBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N10O2S/c1-27-15-17(25-20(22)31-18(15)24-16(26-31)19-23-4-11-34-19)30(21(27)33)10-7-28-5-8-29(9-6-28)14(32)12-13-2-3-13/h4,11,13H,2-3,5-10,12H2,1H3,(H2,22,25).
What are the key properties of 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 482.57 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-(2-cyclopropylacetyl)piperazin-1-yl]ethyl]-1-methyl-8-(1,3-thiazol-2-yl)-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56943874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).