2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C24H24ClN7O2 — CID 58981093

IUPAC2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
InChIInChI=1S/C24H24ClN7O2/c1-14(2)11-31-22-20(23(33)30(4)24(31)34)21(19-10-26-13-29(19)3)32(28-22)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,11-12H2,1-4H3
InChIKeyYAPZKSJAXQSUBV-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.20
Rot. Bonds5

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

2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981093) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID58981093
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
InChIInChI=1S/C24H24ClN7O2/c1-14(2)11-31-22-20(23(33)30(4)24(31)34)21(19-10-26-13-29(19)3)32(28-22)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,11-12H2,1-4H3
InChIKeyYAPZKSJAXQSUBV-UHFFFAOYSA-N
XLogP3.20
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981093) is 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21.
What is the InChIKey of 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is YAPZKSJAXQSUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-14(2)11-31-22-20(23(33)30(4)24(31)34)21(19-10-26-13-29(19)3)32(28-22)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,11-12H2,1-4H3.
What are the key properties of 2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[(6-chloroquinolin-4-yl)methyl]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 477.96 g/mol, XLogP of 3.20, 5 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]-5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).