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

C23H26N10O2 — CID 56943869

IUPAC5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1
InChIInChI=1S/C23H26N10O2/c1-15-5-6-17(25-14-15)31-10-7-30(8-11-31)9-12-32-20-18(29(2)23(32)34)21-26-19(16-4-3-13-35-16)28-33(21)22(24)27-20/h3-6,13-14H,7-12H2,1-2H3,(H2,24,27)
InChIKeyYJMHRFTVOKUYAI-UHFFFAOYSA-N
MW474.53 g/mol
LogP1.15
Rot. Bonds5

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

5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 56943869) has the molecular formula C23H26N10O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.

Molecular Properties

Compound Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID56943869
Molecular FormulaC23H26N10O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1
InChIInChI=1S/C23H26N10O2/c1-15-5-6-17(25-14-15)31-10-7-30(8-11-31)9-12-32-20-18(29(2)23(32)34)21-26-19(16-4-3-13-35-16)28-33(21)22(24)27-20/h3-6,13-14H,7-12H2,1-2H3,(H2,24,27)
InChIKeyYJMHRFTVOKUYAI-UHFFFAOYSA-N
XLogP1.15
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The IUPAC name of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one (CID 56943869) is 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one.
What is the SMILES notation for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The canonical SMILES for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is Cc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)nc1.
What is the InChIKey of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is YJMHRFTVOKUYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O2/c1-15-5-6-17(25-14-15)31-10-7-30(8-11-31)9-12-32-20-18(29(2)23(32)34)21-26-19(16-4-3-13-35-16)28-33(21)22(24)27-20/h3-6,13-14H,7-12H2,1-2H3,(H2,24,27).
What are the key properties of 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one?
5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one has a molecular weight of 474.53 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one is sourced from PubChem (CID 56943869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).