3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile

C27H26F2N6O2 — CID 121360955

IUPAC3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
SMILESCC1CCC(N2c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(c3cccc(C#N)c3)C(=O)[C@H]2C)CC1
InChIInChI=1S/C27H26F2N6O2/c1-15-6-8-19(9-7-15)34-16(2)26(37)35(20-5-3-4-17(10-20)13-30)23-14-31-27(33-25(23)34)32-18-11-21(28)24(36)22(29)12-18/h3-5,10-12,14-16,19,36H,6-9H2,1-2H3,(H,31,32,33)/t15?,16-,19?/m1/s1
InChIKeyHOZQGQYDCGBSGT-KOHRHEQBSA-N
MW504.54 g/mol
LogP5.53
Rot. Bonds4

About 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile

3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile (PubChem CID 121360955) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
PubChem CID121360955
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
SMILESCC1CCC(N2c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(c3cccc(C#N)c3)C(=O)[C@H]2C)CC1
InChIInChI=1S/C27H26F2N6O2/c1-15-6-8-19(9-7-15)34-16(2)26(37)35(20-5-3-4-17(10-20)13-30)23-14-31-27(33-25(23)34)32-18-11-21(28)24(36)22(29)12-18/h3-5,10-12,14-16,19,36H,6-9H2,1-2H3,(H,31,32,33)/t15?,16-,19?/m1/s1
InChIKeyHOZQGQYDCGBSGT-KOHRHEQBSA-N
XLogP5.53
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile?
The IUPAC name of 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile (CID 121360955) is 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile?
The canonical SMILES for 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile is CC1CCC(N2c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(c3cccc(C#N)c3)C(=O)[C@H]2C)CC1.
What is the InChIKey of 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile?
The InChIKey is HOZQGQYDCGBSGT-KOHRHEQBSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-15-6-8-19(9-7-15)34-16(2)26(37)35(20-5-3-4-17(10-20)13-30)23-14-31-27(33-25(23)34)32-18-11-21(28)24(36)22(29)12-18/h3-5,10-12,14-16,19,36H,6-9H2,1-2H3,(H,31,32,33)/t15?,16-,19?/m1/s1.
What are the key properties of 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile?
3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile has a molecular weight of 504.54 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 121360955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).