2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane

C25H32ClN7O2 — CID 142201679

IUPAC2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane
SMILESC=C/C=C\c1[nH]cc(Cn2nc3c(c2-c2nccn2C)c(=O)n(C)c(=O)n3CC(C)C)c1C.CCl
InChIInChI=1S/C24H29N7O2.CH3Cl/c1-7-8-9-18-16(4)17(12-26-18)14-31-20(22-25-10-11-28(22)5)19-21(27-31)30(13-15(2)3)24(33)29(6)23(19)32;1-2/h7-12,15,26H,1,13-14H2,2-6H3;1H3/b9-8-;
InChIKeyLPFFNKSXNQTAFC-UOQXYWCXSA-N
MW498.03 g/mol
LogP3.69
Rot. Bonds7

About 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane

2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane (PubChem CID 142201679) has the molecular formula C25H32ClN7O2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane.

Molecular Properties

Compound Name2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane
PubChem CID142201679
Molecular FormulaC25H32ClN7O2
Molecular Weight498.03 g/mol
Exact Mass497.23
IUPAC Name2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane
SMILESC=C/C=C\c1[nH]cc(Cn2nc3c(c2-c2nccn2C)c(=O)n(C)c(=O)n3CC(C)C)c1C.CCl
InChIInChI=1S/C24H29N7O2.CH3Cl/c1-7-8-9-18-16(4)17(12-26-18)14-31-20(22-25-10-11-28(22)5)19-21(27-31)30(13-15(2)3)24(33)29(6)23(19)32;1-2/h7-12,15,26H,1,13-14H2,2-6H3;1H3/b9-8-;
InChIKeyLPFFNKSXNQTAFC-UOQXYWCXSA-N
XLogP3.69
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-(2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71538978
5-(azetidine-1-carbonyl)-2-chloro-3-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)imidazole-4-carboxamide
CID 165414887
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
1-methyl-4-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 67387865
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[(1-propylpyrazol-3-yl)methyl]pyrazole-4,5-dicarboxamide
CID 67388460
8-[1-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66892710
3-ethyl-8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
CID 66892867
8-[1-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66893166
3-ethyl-8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1-propyl-7H-purine-2,6-dione
CID 66894080
8-[1-[[1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894243
8-[1-[[1-(3-fluorophenyl)-2-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894271
8-[1-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 69030489

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane?
The IUPAC name of 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane (CID 142201679) is 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane.
What is the SMILES notation for 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane?
The canonical SMILES for 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane is C=C/C=C\c1[nH]cc(Cn2nc3c(c2-c2nccn2C)c(=O)n(C)c(=O)n3CC(C)C)c1C.CCl.
What is the InChIKey of 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane?
The InChIKey is LPFFNKSXNQTAFC-UOQXYWCXSA-N. The full InChI is InChI=1S/C24H29N7O2.CH3Cl/c1-7-8-9-18-16(4)17(12-26-18)14-31-20(22-25-10-11-28(22)5)19-21(27-31)30(13-15(2)3)24(33)29(6)23(19)32;1-2/h7-12,15,26H,1,13-14H2,2-6H3;1H3/b9-8-;.
What are the key properties of 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane?
2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane has a molecular weight of 498.03 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(1Z)-buta-1,3-dienyl]-4-methyl-1H-pyrrol-3-yl]methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;chloromethane is sourced from PubChem (CID 142201679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).