9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

C123H133N21O7 — CID 167656809

IUPAC9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccc(OCCN(C)C)cc3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc(OCCN(C)C)c3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccccc3OCCN(C)C)cc1)c(=O)n2C.Cc1cn(C)c(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/3C32H35N5O2.C27H28N6O/c1-22(2)27-11-6-7-12-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-13-15-24(16-14-23)25-9-8-10-26(19-25)39-18-17-35(3)4;1-22(2)25-10-6-7-12-27(25)30-33-20-28-31(34-30)37(32(38)36(28)5)21-23-14-16-24(17-15-23)26-11-8-9-13-29(26)39-19-18-35(3)4;1-22(2)27-8-6-7-9-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-10-12-24(13-11-23)25-14-16-26(17-15-25)39-19-18-35(3)4;1-17(2)21-8-6-7-9-22(21)24-28-14-23-26(30-24)33(27(34)32(23)5)16-19-10-12-20(13-11-19)25-29-18(3)15-31(25)4/h6-16,19-20,22H,17-18,21H2,1-5H3;2*6-17,20,22H,18-19,21H2,1-5H3;6-15,17H,16H2,1-5H3
InChIKeyRJNOFNOYJWBQMV-UHFFFAOYSA-N
MW2017.56 g/mol
LogP21.41
Rot. Bonds32

About 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one

9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 167656809) has the molecular formula C123H133N21O7 and a molecular weight of 2017.56 g/mol. Its IUPAC name is 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID167656809
Molecular FormulaC123H133N21O7
Molecular Weight2017.56 g/mol
Exact Mass2016.07
IUPAC Name9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccc(OCCN(C)C)cc3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc(OCCN(C)C)c3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccccc3OCCN(C)C)cc1)c(=O)n2C.Cc1cn(C)c(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1
InChIInChI=1S/3C32H35N5O2.C27H28N6O/c1-22(2)27-11-6-7-12-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-13-15-24(16-14-23)25-9-8-10-26(19-25)39-18-17-35(3)4;1-22(2)25-10-6-7-12-27(25)30-33-20-28-31(34-30)37(32(38)36(28)5)21-23-14-16-24(17-15-23)26-11-8-9-13-29(26)39-19-18-35(3)4;1-22(2)27-8-6-7-9-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-10-12-24(13-11-23)25-14-16-26(17-15-25)39-19-18-35(3)4;1-17(2)21-8-6-7-9-22(21)24-28-14-23-26(30-24)33(27(34)32(23)5)16-19-10-12-20(13-11-19)25-29-18(3)15-31(25)4/h6-16,19-20,22H,17-18,21H2,1-5H3;2*6-17,20,22H,18-19,21H2,1-5H3;6-15,17H,16H2,1-5H3
InChIKeyRJNOFNOYJWBQMV-UHFFFAOYSA-N
XLogP21.41
TPSA266.07 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.56
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

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Related Compounds

9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139963
9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;9-[[4-[4-[2-(dimethylamino)ethyl]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 159174455
1-methyl-2-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]imidazole-4-carbonitrile
CID 129139592
7-methyl-9-[[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
CID 129140086
7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]purin-8-one
CID 129140170
9-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 164939457
9-[[4-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139749
7-methyl-2-(2-propan-2-ylphenyl)-9-[(4-pyrazin-2-ylphenyl)methyl]purin-8-one
CID 139452493
9-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 153459422
methyl-[4-[[7-methyl-8-oxo-2-(2-propan-2-ylphenyl)purin-9-yl]methyl]phenyl]carbamic acid
CID 129139446
9-[[4-[5-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one
CID 129139916
7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-(3H-pyrrol-2-yl)phenyl]methyl]purin-8-one
CID 158427902

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one (CID 167656809) is 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccc(OCCN(C)C)cc3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc(OCCN(C)C)c3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3ccccc3OCCN(C)C)cc1)c(=O)n2C.Cc1cn(C)c(-c2ccc(Cn3c(=O)n(C)c4cnc(-c5ccccc5C(C)C)nc43)cc2)n1.
What is the InChIKey of 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is RJNOFNOYJWBQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H35N5O2.C27H28N6O/c1-22(2)27-11-6-7-12-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-13-15-24(16-14-23)25-9-8-10-26(19-25)39-18-17-35(3)4;1-22(2)25-10-6-7-12-27(25)30-33-20-28-31(34-30)37(32(38)36(28)5)21-23-14-16-24(17-15-23)26-11-8-9-13-29(26)39-19-18-35(3)4;1-22(2)27-8-6-7-9-28(27)30-33-20-29-31(34-30)37(32(38)36(29)5)21-23-10-12-24(13-11-23)25-14-16-26(17-15-25)39-19-18-35(3)4;1-17(2)21-8-6-7-9-22(21)24-28-14-23-26(30-24)33(27(34)32(23)5)16-19-10-12-20(13-11-19)25-29-18(3)15-31(25)4/h6-16,19-20,22H,17-18,21H2,1-5H3;2*6-17,20,22H,18-19,21H2,1-5H3;6-15,17H,16H2,1-5H3.
What are the key properties of 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one?
9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 2017.56 g/mol, XLogP of 21.41, 32 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[2-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[3-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-(1,4-dimethylimidazol-2-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 167656809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).