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

C29H36FN11O3 — CID 146468179

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-[(2R)-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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide (PubChem CID 146468179) 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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
• PubChem CID: 146468179
• Molecular Formula: C29H36FN11O3
• Molecular Weight: 605.68 g/mol
• Exact Mass: 605.30
• IUPAC Name: 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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
• SMILES: C[C@H](CN(C)C)NC(=O)c1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5ccco5)nc43)CC2)c(F)c1
• InChI: 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)/t18-/m1/s1
• InChIKey: JJGPLBBNBPHCHX-GOSISDBHSA-N
• XLogP: 1.26
• TPSA: 147.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.68
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[(2R)-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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide (CID 146468179) 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-[(2R)-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-[(2R)-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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide is C[C@H](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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide?

The InChIKey is JJGPLBBNBPHCHX-GOSISDBHSA-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)/t18-/m1/s1.

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-[(2R)-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-[(2R)-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-[(2R)-1-(dimethylamino)propan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 146468179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).