3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

C20H20FN11O — CID 10114735

IUPAC3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ncc(F)cn3)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20FN11O/c21-13-10-23-20(24-11-13)30-6-3-29(4-7-30)5-8-31-12-25-15-17(31)27-19(22)32-18(15)26-16(28-32)14-2-1-9-33-14/h1-2,9-12H,3-8H2,(H2,22,27)
InChIKeyPVKNTWSESSTNDD-UHFFFAOYSA-N
MW449.45 g/mol
LogP1.07
Rot. Bonds5

About 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine

3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 10114735) has the molecular formula C20H20FN11O and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID10114735
Molecular FormulaC20H20FN11O
Molecular Weight449.45 g/mol
Exact Mass449.18
IUPAC Name3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ncc(F)cn3)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H20FN11O/c21-13-10-23-20(24-11-13)30-6-3-29(4-7-30)5-8-31-12-25-15-17(31)27-19(22)32-18(15)26-16(28-32)14-2-1-9-33-14/h1-2,9-12H,3-8H2,(H2,22,27)
InChIKeyPVKNTWSESSTNDD-UHFFFAOYSA-N
XLogP1.07
TPSA132.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 10114735) is 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3ncc(F)cn3)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is PVKNTWSESSTNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN11O/c21-13-10-23-20(24-11-13)30-6-3-29(4-7-30)5-8-31-12-25-15-17(31)27-19(22)32-18(15)26-16(28-32)14-2-1-9-33-14/h1-2,9-12H,3-8H2,(H2,22,27).
What are the key properties of 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 449.45 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 10114735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).