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

C25H27ClN6O4S — CID 71162680

About 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonyl-2,3-dihydropyrrol-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-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 71162680) has the molecular formula C25H27ClN6O4S and a molecular weight of 543.05 g/mol. Its IUPAC name is 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonyl-2,3-dihydropyrrol-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-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 71162680
• Molecular Formula: C25H27ClN6O4S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CN1C=C(S(C)(=O)=O)CC1c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C25H27ClN6O4S/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/h6-8,10,13-14,20,27H,4-5,9,11-12H2,1-3H3
• InChIKey: QPEMSPUHFCEQCK-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 114.99 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	543.05
LogP ≤ 5	2.75
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-methylsulfonyl-2,3-dihydropyrrol-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-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 71162680) is 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonyl-2,3-dihydropyrrol-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-methylsulfonyl-2,3-dihydropyrrol-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-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CN1C=C(S(C)(=O)=O)CC1c1c2c(=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-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is QPEMSPUHFCEQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O4S/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/h6-8,10,13-14,20,27H,4-5,9,11-12H2,1-3H3.

What are the key properties of 2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfonyl-2,3-dihydropyrrol-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-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 543.05 g/mol, XLogP of 2.75, 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-methylsulfonyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 71162680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).