4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid

C23H25FN8O3 — CID 146467968

IUPAC4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
SMILESCN(CCN1CCN(c2ccc(C(=O)O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
InChIInChI=1S/C23H25FN8O3/c1-29(23-26-20-14-17(19-3-2-12-35-19)28-32(20)22(25)27-23)6-7-30-8-10-31(11-9-30)18-5-4-15(21(33)34)13-16(18)24/h2-5,12-14H,6-11H2,1H3,(H,33,34)(H2,25,26,27)
InChIKeyCCHGYMCAPFLZFT-UHFFFAOYSA-N
MW480.50 g/mol
LogP2.06
Rot. Bonds7

About 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid

4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid (PubChem CID 146467968) has the molecular formula C23H25FN8O3 and a molecular weight of 480.50 g/mol. Its IUPAC name is 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
PubChem CID146467968
Molecular FormulaC23H25FN8O3
Molecular Weight480.50 g/mol
Exact Mass480.20
IUPAC Name4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid
SMILESCN(CCN1CCN(c2ccc(C(=O)O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1
InChIInChI=1S/C23H25FN8O3/c1-29(23-26-20-14-17(19-3-2-12-35-19)28-32(20)22(25)27-23)6-7-30-8-10-31(11-9-30)18-5-4-15(21(33)34)13-16(18)24/h2-5,12-14H,6-11H2,1H3,(H,33,34)(H2,25,26,27)
InChIKeyCCHGYMCAPFLZFT-UHFFFAOYSA-N
XLogP2.06
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid (CID 146467968) is 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid is CN(CCN1CCN(c2ccc(C(=O)O)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)cc2n1.
What is the InChIKey of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
The InChIKey is CCHGYMCAPFLZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O3/c1-29(23-26-20-14-17(19-3-2-12-35-19)28-32(20)22(25)27-23)6-7-30-8-10-31(11-9-30)18-5-4-15(21(33)34)13-16(18)24/h2-5,12-14H,6-11H2,1H3,(H,33,34)(H2,25,26,27).
What are the key properties of 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid?
4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid has a molecular weight of 480.50 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-amino-7-(furan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]-methylamino]ethyl]piperazin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 146467968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).