4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide

C27H31FN10O5 — CID 146467654

IUPAC4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide
SMILESCn1c(=O)n(CCN2CCN(c3ccc(C(=O)NCC(O)CO)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H31FN10O5/c1-34-21-23(32-26(29)38-24(21)31-22(33-38)20-3-2-12-43-20)37(27(34)42)11-8-35-6-9-36(10-7-35)19-5-4-16(13-18(19)28)25(41)30-14-17(40)15-39/h2-5,12-13,17,39-40H,6-11,14-15H2,1H3,(H2,29,32)(H,30,41)
InChIKeyVPCRCNJOAHRJFT-UHFFFAOYSA-N
MW594.61 g/mol
LogP-0.34
Rot. Bonds9

About 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide

4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide (PubChem CID 146467654) has the molecular formula C27H31FN10O5 and a molecular weight of 594.61 g/mol. Its IUPAC name is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide.

Molecular Properties

Compound Name4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide
PubChem CID146467654
Molecular FormulaC27H31FN10O5
Molecular Weight594.61 g/mol
Exact Mass594.25
IUPAC Name4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide
SMILESCn1c(=O)n(CCN2CCN(c3ccc(C(=O)NCC(O)CO)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIInChI=1S/C27H31FN10O5/c1-34-21-23(32-26(29)38-24(21)31-22(33-38)20-3-2-12-43-20)37(27(34)42)11-8-35-6-9-36(10-7-35)19-5-4-16(13-18(19)28)25(41)30-14-17(40)15-39/h2-5,12-13,17,39-40H,6-11,14-15H2,1H3,(H2,29,32)(H,30,41)
InChIKeyVPCRCNJOAHRJFT-UHFFFAOYSA-N
XLogP-0.34
TPSA185.21 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide?
The IUPAC name of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide (CID 146467654) is 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide.
What is the SMILES notation for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide?
The canonical SMILES for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide is Cn1c(=O)n(CCN2CCN(c3ccc(C(=O)NCC(O)CO)cc3F)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21.
What is the InChIKey of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide?
The InChIKey is VPCRCNJOAHRJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN10O5/c1-34-21-23(32-26(29)38-24(21)31-22(33-38)20-3-2-12-43-20)37(27(34)42)11-8-35-6-9-36(10-7-35)19-5-4-16(13-18(19)28)25(41)30-14-17(40)15-39/h2-5,12-13,17,39-40H,6-11,14-15H2,1H3,(H2,29,32)(H,30,41).
What are the key properties of 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide?
4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide has a molecular weight of 594.61 g/mol, XLogP of -0.34, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-amino-8-(furan-2-yl)-1-methyl-2-oxo-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-(2,3-dihydroxypropyl)-3-fluorobenzamide is sourced from PubChem (CID 146467654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).