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

C22H21F2N9O — CID 10161974

IUPAC3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H21F2N9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)
InChIKeyMQXFTELFQRLRDK-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.42
Rot. Bonds5

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

3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 10161974) has the molecular formula C22H21F2N9O and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID10161974
Molecular FormulaC22H21F2N9O
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C22H21F2N9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28)
InChIKeyMQXFTELFQRLRDK-UHFFFAOYSA-N
XLogP2.42
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 10161974) is 3-[2-[4-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3ccc(F)cc3F)CC2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is MQXFTELFQRLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N9O/c23-14-3-4-16(15(24)12-14)31-8-5-30(6-9-31)7-10-32-13-26-18-20(32)28-22(25)33-21(18)27-19(29-33)17-2-1-11-34-17/h1-4,11-13H,5-10H2,(H2,25,28).
What are the key properties of 3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine?
3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 465.47 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 10161974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).