(7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one

C24H26F2N6O2 — CID 137104033

IUPAC(7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one
SMILESC[C@@H]1CN(c2cccnc2)c2c(nc(Nc3cc(F)c(O)c(F)c3)[nH]c2=O)N1C1CCCCC1
InChIInChI=1S/C24H26F2N6O2/c1-14-13-31(17-8-5-9-27-12-17)20-22(32(14)16-6-3-2-4-7-16)29-24(30-23(20)34)28-15-10-18(25)21(33)19(26)11-15/h5,8-12,14,16,33H,2-4,6-7,13H2,1H3,(H2,28,29,30,34)/t14-/m1/s1
InChIKeyCLKFLUCIIVAGRZ-CQSZACIVSA-N
MW468.51 g/mol
LogP4.57
Rot. Bonds4

About (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one

(7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one (PubChem CID 137104033) has the molecular formula C24H26F2N6O2 and a molecular weight of 468.51 g/mol. Its IUPAC name is (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one.

Molecular Properties

Compound Name(7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one
PubChem CID137104033
Molecular FormulaC24H26F2N6O2
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name(7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one
SMILESC[C@@H]1CN(c2cccnc2)c2c(nc(Nc3cc(F)c(O)c(F)c3)[nH]c2=O)N1C1CCCCC1
InChIInChI=1S/C24H26F2N6O2/c1-14-13-31(17-8-5-9-27-12-17)20-22(32(14)16-6-3-2-4-7-16)29-24(30-23(20)34)28-15-10-18(25)21(33)19(26)11-15/h5,8-12,14,16,33H,2-4,6-7,13H2,1H3,(H2,28,29,30,34)/t14-/m1/s1
InChIKeyCLKFLUCIIVAGRZ-CQSZACIVSA-N
XLogP4.57
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121360955
1-cyclopentyl-6-[(1R)-1-(3-pyridin-3-yloxyazetidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873816
9-methyl-3-pyridin-3-yl-3,9-diazabicyclo[3.3.1]nonane
CID 24752137
N-[(6R,7R)-6,7-dimethyl-4-oxo-5-(pyridine-3-carbonyl)-3,6,7,8-tetrahydropteridin-2-yl]pyridine-3-carboxamide
CID 135589707
N-[2-fluoro-5-[[2-(2-methylpiperidin-1-yl)acetyl]amino]phenyl]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 146076064
(4Z)-1-cyclohexyl-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631085
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
N-methyl-1-pyridin-3-ylazepan-3-amine
CID 10219904
5-cyclohexyl-2-methyl-1-pyridin-3-ylpiperazine
CID 64930554
(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336787
5-oxo-1-pyridin-3-yl-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 110684610
1-cyclohexyl-4-oxo-N-pyridin-3-yl-5H-imidazo[1,5-a]quinoxaline-8-carboxamide
CID 59198773

Frequently Asked Questions

What is the IUPAC name of (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one?
The IUPAC name of (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one (CID 137104033) is (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one.
What is the SMILES notation for (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one?
The canonical SMILES for (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one is C[C@@H]1CN(c2cccnc2)c2c(nc(Nc3cc(F)c(O)c(F)c3)[nH]c2=O)N1C1CCCCC1.
What is the InChIKey of (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one?
The InChIKey is CLKFLUCIIVAGRZ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26F2N6O2/c1-14-13-31(17-8-5-9-27-12-17)20-22(32(14)16-6-3-2-4-7-16)29-24(30-23(20)34)28-15-10-18(25)21(33)19(26)11-15/h5,8-12,14,16,33H,2-4,6-7,13H2,1H3,(H2,28,29,30,34)/t14-/m1/s1.
What are the key properties of (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one?
(7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one has a molecular weight of 468.51 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclohexyl-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-5-pyridin-3-yl-6,7-dihydro-3H-pteridin-4-one is sourced from PubChem (CID 137104033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).