5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

C25H25FN10O3 — CID 56944736

IUPAC5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCc1nc2cc(N3CCN(CCn4c(=O)n(C)c5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)cc2o1
InChIInChI=1S/C25H25FN10O3/c1-14-28-16-13-17(15(26)12-19(16)39-14)34-8-5-33(6-9-34)7-10-35-22-20(32(2)25(35)37)23-29-21(18-4-3-11-38-18)31-36(23)24(27)30-22/h3-4,11-13H,5-10H2,1-2H3,(H2,27,30)
InChIKeyHZAQUZWWTITTFO-UHFFFAOYSA-N
MW532.54 g/mol
LogP2.03
Rot. Bonds5

About 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one

5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56944736) has the molecular formula C25H25FN10O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56944736
Molecular FormulaC25H25FN10O3
Molecular Weight532.54 g/mol
Exact Mass532.21
IUPAC Name5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCc1nc2cc(N3CCN(CCn4c(=O)n(C)c5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)cc2o1
InChIInChI=1S/C25H25FN10O3/c1-14-28-16-13-17(15(26)12-19(16)39-14)34-8-5-33(6-9-34)7-10-35-22-20(32(2)25(35)37)23-29-21(18-4-3-11-38-18)31-36(23)24(27)30-22/h3-4,11-13H,5-10H2,1-2H3,(H2,27,30)
InChIKeyHZAQUZWWTITTFO-UHFFFAOYSA-N
XLogP2.03
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56944736) is 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cc1nc2cc(N3CCN(CCn4c(=O)n(C)c5c4nc(N)n4nc(-c6ccco6)nc54)CC3)c(F)cc2o1.
What is the InChIKey of 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is HZAQUZWWTITTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN10O3/c1-14-28-16-13-17(15(26)12-19(16)39-14)34-8-5-33(6-9-34)7-10-35-22-20(32(2)25(35)37)23-29-21(18-4-3-11-38-18)31-36(23)24(27)30-22/h3-4,11-13H,5-10H2,1-2H3,(H2,27,30).
What are the key properties of 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 532.54 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-(6-fluoro-2-methyl-1,3-benzoxazol-5-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56944736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).