9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

C106H116N16O10 — CID 158515081

IUPAC9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OC3CCC3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OC3CCOCC3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CC3)c1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CCOC3)c1)c(=O)n2C
InChIInChI=1S/2C27H30N4O3.2C26H28N4O2/c1-18(2)22-9-4-5-10-23(22)25-28-14-24-26(29-25)31(27(32)30(24)3)15-19-7-6-8-21(13-19)34-17-20-11-12-33-16-20;1-18(2)22-6-4-5-7-23(22)25-28-16-24-26(29-25)31(27(32)30(24)3)17-19-8-10-20(11-9-19)34-21-12-14-33-15-13-21;1-17(2)21-9-4-5-10-22(21)24-27-15-23-25(28-24)30(26(31)29(23)3)16-18-11-13-20(14-12-18)32-19-7-6-8-19;1-17(2)21-9-4-5-10-22(21)24-27-14-23-25(28-24)30(26(31)29(23)3)15-19-7-6-8-20(13-19)32-16-18-11-12-18/h4-10,13-14,18,20H,11-12,15-17H2,1-3H3;4-11,16,18,21H,12-15,17H2,1-3H3;4-5,9-15,17,19H,6-8,16H2,1-3H3;4-10,13-14,17-18H,11-12,15-16H2,1-3H3
InChIKeyHLNKRAZTUDWDKK-UHFFFAOYSA-N
MW1774.20 g/mol
LogP18.57
Rot. Bonds26

About 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one

9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (PubChem CID 158515081) has the molecular formula C106H116N16O10 and a molecular weight of 1774.20 g/mol. Its IUPAC name is 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.

Molecular Properties

Compound Name9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
PubChem CID158515081
Molecular FormulaC106H116N16O10
Molecular Weight1774.20 g/mol
Exact Mass1772.91
IUPAC Name9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OC3CCC3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OC3CCOCC3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CC3)c1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CCOC3)c1)c(=O)n2C
InChIInChI=1S/2C27H30N4O3.2C26H28N4O2/c1-18(2)22-9-4-5-10-23(22)25-28-14-24-26(29-25)31(27(32)30(24)3)15-19-7-6-8-21(13-19)34-17-20-11-12-33-16-20;1-18(2)22-6-4-5-7-23(22)25-28-16-24-26(29-25)31(27(32)30(24)3)17-19-8-10-20(11-9-19)34-21-12-14-33-15-13-21;1-17(2)21-9-4-5-10-22(21)24-27-15-23-25(28-24)30(26(31)29(23)3)16-18-11-13-20(14-12-18)32-19-7-6-8-19;1-17(2)21-9-4-5-10-22(21)24-27-14-23-25(28-24)30(26(31)29(23)3)15-19-7-6-8-20(13-19)32-16-18-11-12-18/h4-10,13-14,18,20H,11-12,15-17H2,1-3H3;4-11,16,18,21H,12-15,17H2,1-3H3;4-5,9-15,17,19H,6-8,16H2,1-3H3;4-10,13-14,17-18H,11-12,15-16H2,1-3H3
InChIKeyHLNKRAZTUDWDKK-UHFFFAOYSA-N
XLogP18.57
TPSA266.22 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001774.20
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The IUPAC name of 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one (CID 158515081) is 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one.
What is the SMILES notation for 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The canonical SMILES for 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OC3CCC3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(OC3CCOCC3)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CC3)c1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1cccc(OCC3CCOC3)c1)c(=O)n2C.
What is the InChIKey of 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
The InChIKey is HLNKRAZTUDWDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H30N4O3.2C26H28N4O2/c1-18(2)22-9-4-5-10-23(22)25-28-14-24-26(29-25)31(27(32)30(24)3)15-19-7-6-8-21(13-19)34-17-20-11-12-33-16-20;1-18(2)22-6-4-5-7-23(22)25-28-16-24-26(29-25)31(27(32)30(24)3)17-19-8-10-20(11-9-19)34-21-12-14-33-15-13-21;1-17(2)21-9-4-5-10-22(21)24-27-15-23-25(28-24)30(26(31)29(23)3)16-18-11-13-20(14-12-18)32-19-7-6-8-19;1-17(2)21-9-4-5-10-22(21)24-27-14-23-25(28-24)30(26(31)29(23)3)15-19-7-6-8-20(13-19)32-16-18-11-12-18/h4-10,13-14,18,20H,11-12,15-17H2,1-3H3;4-11,16,18,21H,12-15,17H2,1-3H3;4-5,9-15,17,19H,6-8,16H2,1-3H3;4-10,13-14,17-18H,11-12,15-16H2,1-3H3.
What are the key properties of 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one?
9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one has a molecular weight of 1774.20 g/mol, XLogP of 18.57, 26 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-cyclobutyloxyphenyl)methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[3-(cyclopropylmethoxy)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[4-(oxan-4-yloxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-9-[[3-(oxolan-3-ylmethoxy)phenyl]methyl]-2-(2-propan-2-ylphenyl)purin-8-one is sourced from PubChem (CID 158515081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).