6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C34H31F2N7O7S — CID 159882081

IUPAC6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccccc3F)c(=O)n(C)c2n1.Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCOCC3)nc21
InChIInChI=1S/C19H19FN4O3.C15H12FN3O4S/c1-24-17-12(11-21-19(23-17)22-13-6-8-26-9-7-13)10-16(18(24)25)27-15-5-3-2-4-14(15)20;1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-6-4-3-5-10(11)16/h2-5,10-11,13H,6-9H2,1H3,(H,21,22,23);3-8H,1-2H3
InChIKeyNTQNVTQRSODFOA-UHFFFAOYSA-N
MW719.73 g/mol
LogP5.70
Rot. Bonds9

About 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159882081) has the molecular formula C34H31F2N7O7S and a molecular weight of 719.73 g/mol. Its IUPAC name is 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID159882081
Molecular FormulaC34H31F2N7O7S
Molecular Weight719.73 g/mol
Exact Mass719.20
IUPAC Name6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccccc3F)c(=O)n(C)c2n1.Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCOCC3)nc21
InChIInChI=1S/C19H19FN4O3.C15H12FN3O4S/c1-24-17-12(11-21-19(23-17)22-13-6-8-26-9-7-13)10-16(18(24)25)27-15-5-3-2-4-14(15)20;1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-6-4-3-5-10(11)16/h2-5,10-11,13H,6-9H2,1H3,(H,21,22,23);3-8H,1-2H3
InChIKeyNTQNVTQRSODFOA-UHFFFAOYSA-N
XLogP5.70
TPSA153.74 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.73
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one
CID 23434577
6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626911
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162321776
6-(3-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434573
6-(2,6-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2,6-difluorophenoxy)-8-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 158804346
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159388598
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 142161276
6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626968
8-methyl-6-(2-methylphenyl)-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162333954
6-(2-fluorophenoxy)-8-methyl-2-[(2-morpholin-4-yl-2-pyridin-4-ylethyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 20626940
6-(2-fluorophenoxy)-8-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626942

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 159882081) is 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is COOSc1ncc2cc(Oc3ccccc3F)c(=O)n(C)c2n1.Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCOCC3)nc21.
What is the InChIKey of 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is NTQNVTQRSODFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3.C15H12FN3O4S/c1-24-17-12(11-21-19(23-17)22-13-6-8-26-9-7-13)10-16(18(24)25)27-15-5-3-2-4-14(15)20;1-19-13-9(8-17-15(18-13)24-23-21-2)7-12(14(19)20)22-11-6-4-3-5-10(11)16/h2-5,10-11,13H,6-9H2,1H3,(H,21,22,23);3-8H,1-2H3.
What are the key properties of 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 719.73 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159882081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).