1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

C25H20FN11O3 — CID 10302430

About 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (PubChem CID 10302430) has the molecular formula C25H20FN11O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
• PubChem CID: 10302430
• Molecular Formula: C25H20FN11O3
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.17
• IUPAC Name: 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide
• SMILES: Cc1nn(-c2cccc(-c3nc(N)n[nH]3)c2)c2c(=O)n(C(=O)Nc3ccc(-n4ccnc4C)cc3F)c(=O)[nH]c12
• InChI: InChI=1S/C25H20FN11O3/c1-12-19-20(37(34-12)16-5-3-4-14(10-16)21-31-23(27)33-32-21)22(38)36(25(40)30-19)24(39)29-18-7-6-15(11-17(18)26)35-9-8-28-13(35)2/h3-11H,1-2H3,(H,29,39)(H,30,40)(H3,27,31,32,33)
• InChIKey: OIISUAFBJFXEJD-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 187.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The IUPAC name of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide (CID 10302430) is 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The canonical SMILES for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is Cc1nn(-c2cccc(-c3nc(N)n[nH]3)c2)c2c(=O)n(C(=O)Nc3ccc(-n4ccnc4C)cc3F)c(=O)[nH]c12.

What is the InChIKey of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

The InChIKey is OIISUAFBJFXEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN11O3/c1-12-19-20(37(34-12)16-5-3-4-14(10-16)21-31-23(27)33-32-21)22(38)36(25(40)30-19)24(39)29-18-7-6-15(11-17(18)26)35-9-8-28-13(35)2/h3-11H,1-2H3,(H,29,39)(H,30,40)(H3,27,31,32,33).

What are the key properties of 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide?

1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide has a molecular weight of 541.51 g/mol, XLogP of 2.26, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-amino-1H-1,2,4-triazol-5-yl)phenyl]-N-[2-fluoro-4-(2-methylimidazol-1-yl)phenyl]-3-methyl-5,7-dioxo-4H-pyrazolo[4,5-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 10302430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).