3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine

C27H31FN10O3S — CID 146467410

IUPAC3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H31FN10O3S/c28-20-16-19(42(39,40)37-7-5-30-6-8-37)3-4-22(20)35-12-9-34(10-13-35)11-14-36-18-31-25-23-17-21(24-2-1-15-41-24)33-38(23)27(29)32-26(25)36/h1-4,15-18,30H,5-14H2,(H2,29,32)
InChIKeyZJTQQKWCGXRSAW-UHFFFAOYSA-N
MW594.68 g/mol
LogP1.48
Rot. Bonds7

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

3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (PubChem CID 146467410) has the molecular formula C27H31FN10O3S and a molecular weight of 594.68 g/mol. Its IUPAC name is 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
PubChem CID146467410
Molecular FormulaC27H31FN10O3S
Molecular Weight594.68 g/mol
Exact Mass594.23
IUPAC Name3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine
SMILESNc1nc2c(ncn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2cc(-c3ccco3)nn12
InChIInChI=1S/C27H31FN10O3S/c28-20-16-19(42(39,40)37-7-5-30-6-8-37)3-4-22(20)35-12-9-34(10-13-35)11-14-36-18-31-25-23-17-21(24-2-1-15-41-24)33-38(23)27(29)32-26(25)36/h1-4,15-18,30H,5-14H2,(H2,29,32)
InChIKeyZJTQQKWCGXRSAW-UHFFFAOYSA-N
XLogP1.48
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The IUPAC name of 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine (CID 146467410) is 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The canonical SMILES for 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is Nc1nc2c(ncn2CCN2CCN(c3ccc(S(=O)(=O)N4CCNCC4)cc3F)CC2)c2cc(-c3ccco3)nn12.
What is the InChIKey of 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
The InChIKey is ZJTQQKWCGXRSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O3S/c28-20-16-19(42(39,40)37-7-5-30-6-8-37)3-4-22(20)35-12-9-34(10-13-35)11-14-36-18-31-25-23-17-21(24-2-1-15-41-24)33-38(23)27(29)32-26(25)36/h1-4,15-18,30H,5-14H2,(H2,29,32).
What are the key properties of 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine?
3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine has a molecular weight of 594.68 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-fluoro-4-piperazin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)pyrazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 146467410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).