2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

C30H41N7O2 — CID 142201578

IUPAC2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESC/C=C(\C=C/C1=C(C)C2(Cn3nc4c(c3-c3nccn3C)c(=O)n(C)c(=O)n4CCC(C)C)CC2N1)CCC
InChIInChI=1S/C30H41N7O2/c1-8-10-21(9-2)11-12-22-20(5)30(17-23(30)32-22)18-37-25(27-31-14-16-34(27)6)24-26(33-37)36(15-13-19(3)4)29(39)35(7)28(24)38/h9,11-12,14,16,19,23,32H,8,10,13,15,17-18H2,1-7H3/b12-11-,21-9-
InChIKeyFGDMOPDYIVZDBI-UKMGCSILSA-N
MW531.71 g/mol
LogP4.28
Rot. Bonds10

About 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione

2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 142201578) has the molecular formula C30H41N7O2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID142201578
Molecular FormulaC30H41N7O2
Molecular Weight531.71 g/mol
Exact Mass531.33
IUPAC Name2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESC/C=C(\C=C/C1=C(C)C2(Cn3nc4c(c3-c3nccn3C)c(=O)n(C)c(=O)n4CCC(C)C)CC2N1)CCC
InChIInChI=1S/C30H41N7O2/c1-8-10-21(9-2)11-12-22-20(5)30(17-23(30)32-22)18-37-25(27-31-14-16-34(27)6)24-26(33-37)36(15-13-19(3)4)29(39)35(7)28(24)38/h9,11-12,14,16,19,23,32H,8,10,13,15,17-18H2,1-7H3/b12-11-,21-9-
InChIKeyFGDMOPDYIVZDBI-UKMGCSILSA-N
XLogP4.28
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.71
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione with MolForge

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Related Compounds

US10118930, Example 84
CID 137251821
4-[(1-Methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 146367229
2-[Methyl-(1-prop-2-enoylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 154599650
tert-butyl 4-[3-(imidazole-1-carbonyl)-2-methyl-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137251804
5-oxo-7-piperidin-4-yl-N-[(1-propylimidazol-2-yl)methyl]-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 137251820
ethane;3-(1-methylimidazol-2-yl)-7-(2-methylpropyl)-2-[[5-[(Z)-prop-1-enyl]-1H-pyrrol-3-yl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione;prop-1-ene
CID 142201588
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
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
2-[Methyl-(1-prop-1-enylpiperidin-3-yl)amino]-4-[(1-methylpyrazol-4-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 175445238
4-[(1-Methylpyrazol-4-yl)amino]-2-[(1-prop-1-enylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 175445252
2-methyl-N-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 53538679
2,5,7-trimethyl-N-(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 72149653

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 142201578) is 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is C/C=C(\C=C/C1=C(C)C2(Cn3nc4c(c3-c3nccn3C)c(=O)n(C)c(=O)n4CCC(C)C)CC2N1)CCC.
What is the InChIKey of 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is FGDMOPDYIVZDBI-UKMGCSILSA-N. The full InChI is InChI=1S/C30H41N7O2/c1-8-10-21(9-2)11-12-22-20(5)30(17-23(30)32-22)18-37-25(27-31-14-16-34(27)6)24-26(33-37)36(15-13-19(3)4)29(39)35(7)28(24)38/h9,11-12,14,16,19,23,32H,8,10,13,15,17-18H2,1-7H3/b12-11-,21-9-.
What are the key properties of 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 531.71 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(Z,3Z)-3-ethylidenehex-1-enyl]-4-methyl-2-azabicyclo[3.1.0]hex-3-en-5-yl]methyl]-5-methyl-7-(3-methylbutyl)-3-(1-methylimidazol-2-yl)pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 142201578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).