2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C26H27ClN6O3S — CID 71162702

About 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 71162702) has the molecular formula C26H27ClN6O3S and a molecular weight of 539.06 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 71162702
• Molecular Formula: C26H27ClN6O3S
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.16
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: CN1C=C(S(C)=O)CC1c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C26H27ClN6O3S/c1-30-14-18(37(3)36)11-21(30)23-22-24(32(12-15-4-5-15)26(35)31(2)25(22)34)29-33(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-10,14-15,21H,4-5,11-13H2,1-3H3
• InChIKey: JLVWCHBMHCSNQX-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 95.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 71162702) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

What is the SMILES notation for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CN1C=C(S(C)=O)CC1c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12.

What is the InChIKey of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is JLVWCHBMHCSNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O3S/c1-30-14-18(37(3)36)11-21(30)23-22-24(32(12-15-4-5-15)26(35)31(2)25(22)34)29-33(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-10,14-15,21H,4-5,11-13H2,1-3H3.

What are the key properties of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 539.06 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(1-methyl-4-methylsulfinyl-2,3-dihydropyrrol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 71162702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).