7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C25H23F3N6O2 — CID 58980954

About 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58980954) has the molecular formula C25H23F3N6O2 and a molecular weight of 496.49 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 58980954
• Molecular Formula: C25H23F3N6O2
• Molecular Weight: 496.49 g/mol
• Exact Mass: 496.18
• IUPAC Name: 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cccc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(C(F)(F)F)cc12
• InChI: InChI=1S/C25H23F3N6O2/c1-31-9-3-4-19(31)21-20-22(33(12-14-5-6-14)24(36)32(2)23(20)35)30-34(21)13-15-11-29-18-8-7-16(10-17(15)18)25(26,27)28/h3-4,7-11,14,29H,5-6,12-13H2,1-2H3
• InChIKey: KPAIPIRWCJSRGC-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 82.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.49
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58980954) is 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cccc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(C(F)(F)F)cc12.

What is the InChIKey of 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is KPAIPIRWCJSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2/c1-31-9-3-4-19(31)21-20-22(33(12-14-5-6-14)24(36)32(2)23(20)35)30-34(21)13-15-11-29-18-8-7-16(10-17(15)18)25(26,27)28/h3-4,7-11,14,29H,5-6,12-13H2,1-2H3.

What are the key properties of 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?

7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 496.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58980954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).