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

C25H25ClN6O4S — CID 44577844

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

2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 44577844) has the molecular formula C25H25ClN6O4S and a molecular weight of 541.03 g/mol. Its IUPAC name is 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 44577844
• Molecular Formula: C25H25ClN6O4S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.13
• IUPAC Name: 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C25H25ClN6O4S/c1-29-13-17(37(3,35)36)9-20(29)22-21-23(31(11-14-4-5-14)25(34)30(2)24(21)33)28-32(22)12-15-10-27-19-7-6-16(26)8-18(15)19/h6-10,13-14,27H,4-5,11-12H2,1-3H3
• InChIKey: HTZVGKTYPBVWTE-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 116.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 44577844) is 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

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

The canonical SMILES for 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cc(S(C)(=O)=O)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12.

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

The InChIKey is HTZVGKTYPBVWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4S/c1-29-13-17(37(3,35)36)9-20(29)22-21-23(31(11-14-4-5-14)25(34)30(2)24(21)33)28-32(22)12-15-10-27-19-7-6-16(26)8-18(15)19/h6-10,13-14,27H,4-5,11-12H2,1-3H3.

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

2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 541.03 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonylpyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 44577844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).