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

C19H20N6OS — CID 175603761

IUPAC3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=S)n2C
InChIInChI=1S/C19H20N6OS/c1-12-9-13(10-20)3-4-15(12)22-18-21-11-16-17(23-18)25(19(27)24(16)2)14-5-7-26-8-6-14/h3-4,9,11,14H,5-8H2,1-2H3,(H,21,22,23)
InChIKeyKUTBBFOXPGJLJI-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.77
Rot. Bonds3

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

3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile (PubChem CID 175603761) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile
PubChem CID175603761
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=S)n2C
InChIInChI=1S/C19H20N6OS/c1-12-9-13(10-20)3-4-15(12)22-18-21-11-16-17(23-18)25(19(27)24(16)2)14-5-7-26-8-6-14/h3-4,9,11,14H,5-8H2,1-2H3,(H,21,22,23)
InChIKeyKUTBBFOXPGJLJI-UHFFFAOYSA-N
XLogP3.77
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
CID 164903224
3-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]benzonitrile
CID 171617902
2-fluoro-3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzonitrile
CID 156889767
4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-(2-methylpyrazol-3-yl)benzonitrile
CID 164544728
2-[(6-deuteriooxy-4-methyl-3-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 168776530
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
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
N'-[4-methyl-5-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]-2-pyridinyl]methanimidamide;molecular hydrogen
CID 177365111
8-imino-7-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-9-(oxan-4-yl)purin-2-amine
CID 162352716
2-[(5-methoxy-3-methyl-2-pyridinyl)amino]-7-methyl-9-(oxan-4-yl)purin-8-one
CID 156889807

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile?
The IUPAC name of 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile (CID 175603761) is 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile is Cc1cc(C#N)ccc1Nc1ncc2c(n1)n(C1CCOCC1)c(=S)n2C.
What is the InChIKey of 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile?
The InChIKey is KUTBBFOXPGJLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-12-9-13(10-20)3-4-15(12)22-18-21-11-16-17(23-18)25(19(27)24(16)2)14-5-7-26-8-6-14/h3-4,9,11,14H,5-8H2,1-2H3,(H,21,22,23).
What are the key properties of 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile?
3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile has a molecular weight of 380.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-sulfanylidenepurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 175603761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).