4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile

C23H24N8O2 — CID 164544728

IUPAC4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
SMILESCc1cc(-c2ccnn2C)c(C#N)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C23H24N8O2/c1-14-10-17(19-4-7-26-30(19)3)15(12-24)11-18(14)27-22-25-13-20-21(28-22)31(23(32)29(20)2)16-5-8-33-9-6-16/h4,7,10-11,13,16H,5-6,8-9H2,1-3H3,(H,25,27,28)
InChIKeyZZEZRMRPKKQDMN-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.81
Rot. Bonds4

About 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile

4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile (PubChem CID 164544728) has the molecular formula C23H24N8O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
PubChem CID164544728
Molecular FormulaC23H24N8O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Name4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
SMILESCc1cc(-c2ccnn2C)c(C#N)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIInChI=1S/C23H24N8O2/c1-14-10-17(19-4-7-26-30(19)3)15(12-24)11-18(14)27-22-25-13-20-21(28-22)31(23(32)29(20)2)16-5-8-33-9-6-16/h4,7,10-11,13,16H,5-6,8-9H2,1-3H3,(H,25,27,28)
InChIKeyZZEZRMRPKKQDMN-UHFFFAOYSA-N
XLogP2.81
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
2-[[6-(2,5-dihydrofuran-3-yl)-4-methyl-3-pyridinyl]amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 164903281
7-methyl-2-[[4-methyl-6-(4-methylimidazol-1-yl)-3-pyridinyl]amino]-9-(oxan-4-yl)purin-8-one
CID 164903320
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile
CID 175603761
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807
2-[[9-(4-cyanocyclohexyl)-7-methyl-8-oxopurin-2-yl]amino]-3-methylbenzonitrile
CID 175712462
3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
CID 171617902
5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]thiophene-2-carboxamide
CID 156889706

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile?
The IUPAC name of 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile (CID 164544728) is 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile is Cc1cc(-c2ccnn2C)c(C#N)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C.
What is the InChIKey of 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile?
The InChIKey is ZZEZRMRPKKQDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O2/c1-14-10-17(19-4-7-26-30(19)3)15(12-24)11-18(14)27-22-25-13-20-21(28-22)31(23(32)29(20)2)16-5-8-33-9-6-16/h4,7,10-11,13,16H,5-6,8-9H2,1-3H3,(H,25,27,28).
What are the key properties of 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile?
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile has a molecular weight of 444.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 164544728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).