2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one

C39H43N7O6S — CID 158980967

IUPAC2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccccc3C)c(=O)n(C)c2n1.Cc1ccccc1Cc1cc2cnc(NC3(CO)CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C23H28N4O2.C16H15N3O4S/c1-16-8-4-5-9-17(16)12-18-13-19-14-24-22(25-20(19)27(2)21(18)29)26-23(15-28)10-6-3-7-11-23;1-10-6-4-5-7-12(10)22-13-8-11-9-17-16(24-23-21-3)18-14(11)19(2)15(13)20/h4-5,8-9,13-14,28H,3,6-7,10-12,15H2,1-2H3,(H,24,25,26);4-9H,1-3H3
InChIKeyJOZOPYLVJPFZRY-UHFFFAOYSA-N
MW737.88 g/mol
LogP6.35
Rot. Bonds10

About 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one

2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 158980967) has the molecular formula C39H43N7O6S and a molecular weight of 737.88 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one
PubChem CID158980967
Molecular FormulaC39H43N7O6S
Molecular Weight737.88 g/mol
Exact Mass737.30
IUPAC Name2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one
SMILESCOOSc1ncc2cc(Oc3ccccc3C)c(=O)n(C)c2n1.Cc1ccccc1Cc1cc2cnc(NC3(CO)CCCCC3)nc2n(C)c1=O
InChIInChI=1S/C23H28N4O2.C16H15N3O4S/c1-16-8-4-5-9-17(16)12-18-13-19-14-24-22(25-20(19)27(2)21(18)29)26-23(15-28)10-6-3-7-11-23;1-10-6-4-5-7-12(10)22-13-8-11-9-17-16(24-23-21-3)18-14(11)19(2)15(13)20/h4-5,8-9,13-14,28H,3,6-7,10-12,15H2,1-2H3,(H,24,25,26);4-9H,1-3H3
InChIKeyJOZOPYLVJPFZRY-UHFFFAOYSA-N
XLogP6.35
TPSA155.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500737.88
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-(2-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenoxy)-8-methyl-2-(2-phenylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159285545
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
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
6-(2,4-difluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626911
6-(4-chlorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one
CID 20626968
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
6-(2-fluorophenoxy)-8-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626946
2-(benzylamino)-6-[(4-fluorophenyl)methyl]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23434569
6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 158916337
6-(2-fluorophenoxy)-8-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626942
6-benzyl-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 70934472
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162324159

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one (CID 158980967) is 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one is COOSc1ncc2cc(Oc3ccccc3C)c(=O)n(C)c2n1.Cc1ccccc1Cc1cc2cnc(NC3(CO)CCCCC3)nc2n(C)c1=O.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JOZOPYLVJPFZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.C16H15N3O4S/c1-16-8-4-5-9-17(16)12-18-13-19-14-24-22(25-20(19)27(2)21(18)29)26-23(15-28)10-6-3-7-11-23;1-10-6-4-5-7-12(10)22-13-8-11-9-17-16(24-23-21-3)18-14(11)19(2)15(13)20/h4-5,8-9,13-14,28H,3,6-7,10-12,15H2,1-2H3,(H,24,25,26);4-9H,1-3H3.
What are the key properties of 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one?
2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 737.88 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclohexyl]amino]-8-methyl-6-[(2-methylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-methyl-2-methylperoxysulfanyl-6-(2-methylphenoxy)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 158980967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).