2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide

C19H22N6O4 — CID 156889796

IUPAC2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
SMILESCc1cc(C(N)=O)c(O)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C19H22N6O4/c1-10-7-12(16(20)27)15(26)8-13(10)22-18-21-9-14-17(23-18)25(19(28)24(14)2)11-3-5-29-6-4-11/h7-9,11,26H,3-6H2,1-2H3,(H2,20,27)(H,21,22,23)
InChIKeyVLQLEOYWVVFSTM-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.34
Rot. Bonds4

About 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide

2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide (PubChem CID 156889796) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
PubChem CID156889796
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
SMILESCc1cc(C(N)=O)c(O)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C19H22N6O4/c1-10-7-12(16(20)27)15(26)8-13(10)22-18-21-9-14-17(23-18)25(19(28)24(14)2)11-3-5-29-6-4-11/h7-9,11,26H,3-6H2,1-2H3,(H2,20,27)(H,21,22,23)
InChIKeyVLQLEOYWVVFSTM-UHFFFAOYSA-N
XLogP1.34
TPSA137.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-ethoxy-4-[[7-ethyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 177344211
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
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-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
The IUPAC name of 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide (CID 156889796) is 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide.
What is the SMILES notation for 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
The canonical SMILES for 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide is Cc1cc(C(N)=O)c(O)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
The InChIKey is VLQLEOYWVVFSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-10-7-12(16(20)27)15(26)8-13(10)22-18-21-9-14-17(23-18)25(19(28)24(14)2)11-3-5-29-6-4-11/h7-9,11,26H,3-6H2,1-2H3,(H2,20,27)(H,21,22,23).
What are the key properties of 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide?
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide has a molecular weight of 398.42 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide is sourced from PubChem (CID 156889796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).