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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide

C29H36FN11O3 — CID 146468181

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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
SMILESCC(CN(C)C)NC(=O)c1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C29H36FN11O3/c1-18(17-36(2)3)32-27(42)19-7-8-21(20(30)16-19)39-12-9-38(10-13-39)11-14-40-25-23(37(4)29(40)43)26-33-24(22-6-5-15-44-22)35-41(26)28(31)34-25/h5-8,15-16,18H,9-14,17H2,1-4H3,(H2,31,34)(H,32,42)
InChIKeyJJGPLBBNBPHCHX-UHFFFAOYSA-N
MW605.68 g/mol
LogP1.26
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-[1-(dimethylamino)propan-2-yl]-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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide (PubChem CID 146468181) has the molecular formula C29H36FN11O3 and a molecular weight of 605.68 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-[1-(dimethylamino)propan-2-yl]-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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
PubChem CID146468181
Molecular FormulaC29H36FN11O3
Molecular Weight605.68 g/mol
Exact Mass605.30
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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
SMILESCC(CN(C)C)NC(=O)c1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
InChIInChI=1S/C29H36FN11O3/c1-18(17-36(2)3)32-27(42)19-7-8-21(20(30)16-19)39-12-9-38(10-13-39)11-14-40-25-23(37(4)29(40)43)26-33-24(22-6-5-15-44-22)35-41(26)28(31)34-25/h5-8,15-16,18H,9-14,17H2,1-4H3,(H2,31,34)(H,32,42)
InChIKeyJJGPLBBNBPHCHX-UHFFFAOYSA-N
XLogP1.26
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[1-(dimethylamino)propan-2-yl]-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-[1-(dimethylamino)propan-2-yl]-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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide (CID 146468181) 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-[1-(dimethylamino)propan-2-yl]-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-[1-(dimethylamino)propan-2-yl]-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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide is CC(CN(C)C)NC(=O)c1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1.
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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide?
The InChIKey is JJGPLBBNBPHCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN11O3/c1-18(17-36(2)3)32-27(42)19-7-8-21(20(30)16-19)39-12-9-38(10-13-39)11-14-40-25-23(37(4)29(40)43)26-33-24(22-6-5-15-44-22)35-41(26)28(31)34-25/h5-8,15-16,18H,9-14,17H2,1-4H3,(H2,31,34)(H,32,42).
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-[1-(dimethylamino)propan-2-yl]-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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide has a molecular weight of 605.68 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 13 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-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 146468181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).