4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid

C30H24N4O7S — CID 22225128

IUPAC4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid
SMILESCc1nc(Oc2ccc(C(=O)O)cc2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C30H24N4O7S/c1-18-25-15-16-26(35)34(27(25)33-30(32-18)41-23-11-7-21(8-12-23)29(37)38)22-9-5-20(6-10-22)28(36)31-17-19-3-13-24(14-4-19)42(2,39)40/h3-16H,17H2,1-2H3,(H,31,36)(H,37,38)
InChIKeyBBUWMUJIQLLJIG-UHFFFAOYSA-N
MW584.61 g/mol
LogP3.91
Rot. Bonds8

About 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid

4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid (PubChem CID 22225128) has the molecular formula C30H24N4O7S and a molecular weight of 584.61 g/mol. Its IUPAC name is 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid
PubChem CID22225128
Molecular FormulaC30H24N4O7S
Molecular Weight584.61 g/mol
Exact Mass584.14
IUPAC Name4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid
SMILESCc1nc(Oc2ccc(C(=O)O)cc2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C30H24N4O7S/c1-18-25-15-16-26(35)34(27(25)33-30(32-18)41-23-11-7-21(8-12-23)29(37)38)22-9-5-20(6-10-22)28(36)31-17-19-3-13-24(14-4-19)42(2,39)40/h3-16H,17H2,1-2H3,(H,31,36)(H,37,38)
InChIKeyBBUWMUJIQLLJIG-UHFFFAOYSA-N
XLogP3.91
TPSA157.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[[4-[4-methyl-7-oxo-2-[4-(trifluoromethyl)phenoxy]pyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225088
4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225176
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225359
4-[2-[4-(2-amino-2-oxoethyl)phenoxy]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 22225225
4-[[[4-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225386
4-[4-methyl-7-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]pyrido[2,3-d]pyrimidin-8-yl]-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 22225137
4-[2-(2-aminoethylamino)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-benzylbenzamide
CID 22225212
4-[2-(4-fluorophenoxy)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzamide
CID 22225040
4-[[[4-[2-(4-acetyl-4-phenylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]benzoyl]amino]methyl]benzoic acid
CID 22225152
4-[2-(4-benzylpiperazin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225342
4-[4-methyl-7-oxo-2-(4-phenylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-8-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 10459691
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
CID 55961916

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid (CID 22225128) is 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid is Cc1nc(Oc2ccc(C(=O)O)cc2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid?
The InChIKey is BBUWMUJIQLLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O7S/c1-18-25-15-16-26(35)34(27(25)33-30(32-18)41-23-11-7-21(8-12-23)29(37)38)22-9-5-20(6-10-22)28(36)31-17-19-3-13-24(14-4-19)42(2,39)40/h3-16H,17H2,1-2H3,(H,31,36)(H,37,38).
What are the key properties of 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid?
4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid has a molecular weight of 584.61 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-8-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]phenyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 22225128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).