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

C24H22ClN7O2 — CID 58981134

IUPAC2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1cncc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIInChI=1S/C24H22ClN7O2/c1-29-13-26-10-19(29)21-20-22(31(11-14-3-4-14)24(34)30(2)23(20)33)28-32(21)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyWMRIKRYIKCYRKF-UHFFFAOYSA-N
MW475.94 g/mol
LogP2.96
Rot. Bonds5

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

2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58981134) has the molecular formula C24H22ClN7O2 and a molecular weight of 475.94 g/mol. Its IUPAC name is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID58981134
Molecular FormulaC24H22ClN7O2
Molecular Weight475.94 g/mol
Exact Mass475.15
IUPAC Name2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1cncc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChIInChI=1S/C24H22ClN7O2/c1-29-13-26-10-19(29)21-20-22(31(11-14-3-4-14)24(34)30(2)23(20)33)28-32(21)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyWMRIKRYIKCYRKF-UHFFFAOYSA-N
XLogP2.96
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 52.96
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]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58981134) is 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1cncc1-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-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is WMRIKRYIKCYRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN7O2/c1-29-13-26-10-19(29)21-20-22(31(11-14-3-4-14)24(34)30(2)23(20)33)28-32(21)12-15-7-8-27-18-6-5-16(25)9-17(15)18/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of 2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 475.94 g/mol, XLogP of 2.96, 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]-7-(cyclopropylmethyl)-5-methyl-3-(3-methylimidazol-4-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58981134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).