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

C27H31FN10O3 — CID 146468417

IUPAC5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(OC4CCNC4)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H31FN10O3/c1-34-22-24(32-26(29)38-25(22)31-23(33-38)21-3-2-14-40-21)37(27(34)39)13-10-35-8-11-36(12-9-35)20-5-4-17(15-19(20)28)41-18-6-7-30-16-18/h2-5,14-15,18,30H,6-13,16H2,1H3,(H2,29,32)
InChIKeyYFLLXADAKNNDPH-UHFFFAOYSA-N
MW562.61 g/mol
LogP1.32
Rot. Bonds7

About 5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (PubChem CID 146468417) has the molecular formula C27H31FN10O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is 5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
PubChem CID146468417
Molecular FormulaC27H31FN10O3
Molecular Weight562.61 g/mol
Exact Mass562.26
IUPAC Name5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
SMILESCn1c(=O)n(CCN2CCN(c3ccc(OC4CCNC4)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H31FN10O3/c1-34-22-24(32-26(29)38-25(22)31-23(33-38)21-3-2-14-40-21)37(27(34)39)13-10-35-8-11-36(12-9-35)20-5-4-17(15-19(20)28)41-18-6-7-30-16-18/h2-5,14-15,18,30H,6-13,16H2,1H3,(H2,29,32)
InChIKeyYFLLXADAKNNDPH-UHFFFAOYSA-N
XLogP1.32
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.61
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one (CID 146468417) is 5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one is Cn1c(=O)n(CCN2CCN(c3ccc(OC4CCNC4)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one?
The InChIKey is YFLLXADAKNNDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O3/c1-34-22-24(32-26(29)38-25(22)31-23(33-38)21-3-2-14-40-21)37(27(34)39)13-10-35-8-11-36(12-9-35)20-5-4-17(15-19(20)28)41-18-6-7-30-16-18/h2-5,14-15,18,30H,6-13,16H2,1H3,(H2,29,32).
What are the key properties of 5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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 562.61 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[2-[4-(2-fluoro-4-pyrrolidin-3-yloxyphenyl)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 146468417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).