2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C24H27N7O3 — CID 58980962

IUPAC2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCOc1ccc2[nH]cc(Cn3nc4c(c3-c3nccn3C)c(=O)n(C)c(=O)n4CC(C)C)c2c1
InChIInChI=1S/C24H27N7O3/c1-14(2)12-30-21-19(23(32)29(4)24(30)33)20(22-25-8-9-28(22)3)31(27-21)13-15-11-26-18-7-6-16(34-5)10-17(15)18/h6-11,14,26H,12-13H2,1-5H3
InChIKeySJGRVGJEPHOQHO-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.49
Rot. Bonds6

About 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 58980962) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID58980962
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCOc1ccc2[nH]cc(Cn3nc4c(c3-c3nccn3C)c(=O)n(C)c(=O)n4CC(C)C)c2c1
InChIInChI=1S/C24H27N7O3/c1-14(2)12-30-21-19(23(32)29(4)24(30)33)20(22-25-8-9-28(22)3)31(27-21)13-15-11-26-18-7-6-16(34-5)10-17(15)18/h6-11,14,26H,12-13H2,1-5H3
InChIKeySJGRVGJEPHOQHO-UHFFFAOYSA-N
XLogP2.49
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(5-fluoro-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 59987329
5-methyl-3-(3-methylimidazol-4-yl)-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 58981179
2-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69430814
3-[3-(2-hydroxyethoxy)phenyl]-2-[[3-(4-methoxyphenoxy)phenyl]methyl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69426667
5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[[(6Z)-1,4,5,10-tetrahydrocyclonona[b]pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 142201666
7-(cyclopropylmethyl)-5-methyl-3-(1-methylpyrrol-2-yl)-2-[[5-(trifluoromethyl)-1H-indol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 58980954
3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69427605
1-methyl-2-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]imidazole-4-sulfonamide
CID 58981006
5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69427817
2-[(5-chloro-1H-indol-3-yl)methyl]-3-[4-[3-(dimethylamino)oxiran-2-yl]-1-methylpyrrolidin-2-yl]-5-methyl-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 142201579
5-methyl-3-(1-methylindol-3-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69428189
5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide
CID 58981014

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 58980962) is 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is COc1ccc2[nH]cc(Cn3nc4c(c3-c3nccn3C)c(=O)n(C)c(=O)n4CC(C)C)c2c1.
What is the InChIKey of 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is SJGRVGJEPHOQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-14(2)12-30-21-19(23(32)29(4)24(30)33)20(22-25-8-9-28(22)3)31(27-21)13-15-11-26-18-7-6-16(34-5)10-17(15)18/h6-11,14,26H,12-13H2,1-5H3.
What are the key properties of 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 461.53 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1H-indol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 58980962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).