2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane

C22H28N6O3S — CID 176918981

IUPAC2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane
SMILESCCC.Cc1cc2on(C)c(=O)c2cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C
InChIInChI=1S/C19H20N6O3S.C3H8/c1-10-6-15-12(17(26)24(3)28-15)7-13(10)21-18-20-8-14-16(22-18)25(19(27)23(14)2)11-4-5-29-9-11;1-3-2/h6-8,11H,4-5,9H2,1-3H3,(H,20,21,22);3H2,1-2H3
InChIKeyJACOMNJXNRXQIY-UHFFFAOYSA-N
MW456.57 g/mol
LogP3.72
Rot. Bonds3

About 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane

2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane (PubChem CID 176918981) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane.

Molecular Properties

Compound Name2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane
PubChem CID176918981
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane
SMILESCCC.Cc1cc2on(C)c(=O)c2cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C
InChIInChI=1S/C19H20N6O3S.C3H8/c1-10-6-15-12(17(26)24(3)28-15)7-13(10)21-18-20-8-14-16(22-18)25(19(27)23(14)2)11-4-5-29-9-11;1-3-2/h6-8,11H,4-5,9H2,1-3H3,(H,20,21,22);3H2,1-2H3
InChIKeyJACOMNJXNRXQIY-UHFFFAOYSA-N
XLogP3.72
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3,5-dimethyl-6-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,3-benzoxazol-2-one;propane
CID 176918889
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[(3S)-thiolan-3-yl]purin-8-one;propane
CID 176918948
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
7-methyl-2-[(7-methylcinnolin-6-yl)amino]-9-(oxan-3-yl)purin-8-one
CID 146275575
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane?
The IUPAC name of 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane (CID 176918981) is 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane.
What is the SMILES notation for 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane?
The canonical SMILES for 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane is CCC.Cc1cc2on(C)c(=O)c2cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C.
What is the InChIKey of 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane?
The InChIKey is JACOMNJXNRXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S.C3H8/c1-10-6-15-12(17(26)24(3)28-15)7-13(10)21-18-20-8-14-16(22-18)25(19(27)23(14)2)11-4-5-29-9-11;1-3-2/h6-8,11H,4-5,9H2,1-3H3,(H,20,21,22);3H2,1-2H3.
What are the key properties of 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane?
2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane has a molecular weight of 456.57 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane is sourced from PubChem (CID 176918981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).