2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene

C25H35N7O2 — CID 142201657

IUPAC2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene
SMILESC=CC.CCc1c(Cn2nc3c(c2-c2nccn2C)c(=O)n(C)c(=O)n3CC(C)C)c[nH]c1C
InChIInChI=1S/C22H29N7O2.C3H6/c1-7-16-14(4)24-10-15(16)12-29-18(20-23-8-9-26(20)5)17-19(25-29)28(11-13(2)3)22(31)27(6)21(17)30;1-3-2/h8-10,13,24H,7,11-12H2,1-6H3;3H,1H2,2H3
InChIKeyUKFLXNAERZXDRY-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.39
Rot. Bonds6

About 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene

2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene (PubChem CID 142201657) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene.

Molecular Properties

Compound Name2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene
PubChem CID142201657
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene
SMILESC=CC.CCc1c(Cn2nc3c(c2-c2nccn2C)c(=O)n(C)c(=O)n3CC(C)C)c[nH]c1C
InChIInChI=1S/C22H29N7O2.C3H6/c1-7-16-14(4)24-10-15(16)12-29-18(20-23-8-9-26(20)5)17-19(25-29)28(11-13(2)3)22(31)27(6)21(17)30;1-3-2/h8-10,13,24H,7,11-12H2,1-6H3;3H,1H2,2H3
InChIKeyUKFLXNAERZXDRY-UHFFFAOYSA-N
XLogP3.39
TPSA95.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-4-pyridin-3-ylimidazol-2-yl)ethyl]pyrazole-5-carboxamide
CID 71288581
4-(Azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-dimethylamino-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-amide
CID 71538418
4-(azetidine-1-carbonyl)-N-[2-(diethylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1-methylpyrazole-5-carboxamide
CID 71538690
2-methyl-4-(pyrrolidine-1-carbonyl)-2H-pyrazole-3-carboxylic acid {2-[(2-fluoro-ethyl)-methyl-amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl}-amide
CID 86666029
8-[1-[[5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 66894241
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
4-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469439
4-N-benzyl-1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469814
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
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-isopropyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378065
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57378287

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
The IUPAC name of 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene (CID 142201657) is 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene.
What is the SMILES notation for 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
The canonical SMILES for 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene is C=CC.CCc1c(Cn2nc3c(c2-c2nccn2C)c(=O)n(C)c(=O)n3CC(C)C)c[nH]c1C.
What is the InChIKey of 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
The InChIKey is UKFLXNAERZXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2.C3H6/c1-7-16-14(4)24-10-15(16)12-29-18(20-23-8-9-26(20)5)17-19(25-29)28(11-13(2)3)22(31)27(6)21(17)30;1-3-2/h8-10,13,24H,7,11-12H2,1-6H3;3H,1H2,2H3.
What are the key properties of 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene?
2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene has a molecular weight of 465.60 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-methyl-1H-pyrrol-3-yl)methyl]-5-methyl-3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene is sourced from PubChem (CID 142201657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).