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

C23H21ClN8O2 — CID 58980950

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58980950) has the molecular formula C23H21ClN8O2 and a molecular weight of 476.93 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• PubChem CID: 58980950
• Molecular Formula: C23H21ClN8O2
• Molecular Weight: 476.93 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
• SMILES: Cn1cnnc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
• InChI: InChI=1S/C23H21ClN8O2/c1-29-12-26-27-21(29)19-18-20(31(10-13-3-4-13)23(34)30(2)22(18)33)28-32(19)11-14-7-8-25-17-6-5-15(24)9-16(14)17/h5-9,12-13H,3-4,10-11H2,1-2H3
• InChIKey: QXDBCXRBSTZWDR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.93
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58980950) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-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-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cnnc1-c1c2c(=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-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?

The InChIKey is QXDBCXRBSTZWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN8O2/c1-29-12-26-27-21(29)19-18-20(31(10-13-3-4-13)23(34)30(2)22(18)33)28-32(19)11-14-7-8-25-17-6-5-15(24)9-16(14)17/h5-9,12-13H,3-4,10-11H2,1-2H3.

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 476.93 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(4-methyl-1,2,4-triazol-3-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58980950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).