9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C108H111N23O4 — CID 159787670

IUPAC9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cn(C(C)C)cn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncn(C)n3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C(C)C)cn3)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)cn1C
InChIInChI=1S/C28H30N6O.C28H29N5O.C27H28N6O.C25H24N6O/c1-18(2)22-8-6-7-9-23(22)26-29-14-25-27(31-26)34(28(35)32(25)5)15-20-10-12-21(13-11-20)24-16-33(17-30-24)19(3)4;1-18(2)23-7-5-6-8-24(23)27-29-14-22-13-26(34)33(28(22)31-27)15-20-9-11-21(12-10-20)25-16-32(17-30-25)19(3)4;1-17(2)21-8-6-7-9-22(21)25-28-14-24-26(30-25)33(27(34)32(24)5)15-19-10-12-20(13-11-19)23-16-31(4)18(3)29-23;1-16(2)20-6-4-5-7-21(20)24-26-13-19-12-22(32)31(25(19)28-24)14-17-8-10-18(11-9-17)23-27-15-30(3)29-23/h6-14,16-19H,15H2,1-5H3;5-12,14,16-19H,13,15H2,1-4H3;6-14,16-17H,15H2,1-5H3;4-11,13,15-16H,12,14H2,1-3H3
InChIKeyNIDUAUWYBGBGKY-UHFFFAOYSA-N
MW1795.23 g/mol
LogP20.04
Rot. Bonds22

About 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159787670) has the molecular formula C108H111N23O4 and a molecular weight of 1795.23 g/mol. Its IUPAC name is 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159787670
Molecular FormulaC108H111N23O4
Molecular Weight1795.23 g/mol
Exact Mass1793.92
IUPAC Name9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cn(C(C)C)cn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncn(C)n3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C(C)C)cn3)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)cn1C
InChIInChI=1S/C28H30N6O.C28H29N5O.C27H28N6O.C25H24N6O/c1-18(2)22-8-6-7-9-23(22)26-29-14-25-27(31-26)34(28(35)32(25)5)15-20-10-12-21(13-11-20)24-16-33(17-30-24)19(3)4;1-18(2)23-7-5-6-8-24(23)27-29-14-22-13-26(34)33(28(22)31-27)15-20-9-11-21(12-10-20)25-16-32(17-30-25)19(3)4;1-17(2)21-8-6-7-9-22(21)25-28-14-24-26(30-25)33(27(34)32(24)5)15-19-10-12-20(13-11-19)23-16-31(4)18(3)29-23;1-16(2)20-6-4-5-7-21(20)24-26-13-19-12-22(32)31(25(19)28-24)14-17-8-10-18(11-9-17)23-27-15-30(3)29-23/h6-14,16-19H,15H2,1-5H3;5-12,14,16-19H,13,15H2,1-4H3;6-14,16-17H,15H2,1-5H3;4-11,13,15-16H,12,14H2,1-3H3
InChIKeyNIDUAUWYBGBGKY-UHFFFAOYSA-N
XLogP20.04
TPSA281.77 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.23
LogP ≤ 520.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159787670) is 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cn(C(C)C)cn3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3ncn(C)n3)cc1)C(=O)C2.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cn(C(C)C)cn3)cc1)c(=O)n2C.Cc1nc(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)cn1C.
What is the InChIKey of 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is NIDUAUWYBGBGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O.C28H29N5O.C27H28N6O.C25H24N6O/c1-18(2)22-8-6-7-9-23(22)26-29-14-25-27(31-26)34(28(35)32(25)5)15-20-10-12-21(13-11-20)24-16-33(17-30-24)19(3)4;1-18(2)23-7-5-6-8-24(23)27-29-14-22-13-26(34)33(28(22)31-27)15-20-9-11-21(12-10-20)25-16-32(17-30-25)19(3)4;1-17(2)21-8-6-7-9-22(21)25-28-14-24-26(30-25)33(27(34)32(24)5)15-19-10-12-20(13-11-19)23-16-31(4)18(3)29-23;1-16(2)20-6-4-5-7-21(20)24-26-13-19-12-22(32)31(25(19)28-24)14-17-8-10-18(11-9-17)23-27-15-30(3)29-23/h6-14,16-19H,15H2,1-5H3;5-12,14,16-19H,13,15H2,1-4H3;6-14,16-17H,15H2,1-5H3;4-11,13,15-16H,12,14H2,1-3H3.
What are the key properties of 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1795.23 g/mol, XLogP of 20.04, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1,2-dimethylimidazol-4-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-propan-2-ylimidazol-4-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159787670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).