4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

C20H18N6O4S2 — CID 22222233

IUPAC4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3cccnc3n2)sc1C(=O)O
InChIInChI=1S/C20H18N6O4S2/c1-11-15(18(27)28)31-20(23-11)26-19-24-16-14(4-3-9-21-16)17(25-19)22-10-12-5-7-13(8-6-12)32(2,29)30/h3-9H,10H2,1-2H3,(H,27,28)(H2,21,22,23,24,25,26)
InChIKeyLPIFUPMJPFSIOQ-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.25
Rot. Bonds7

About 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 22222233) has the molecular formula C20H18N6O4S2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID22222233
Molecular FormulaC20H18N6O4S2
Molecular Weight470.54 g/mol
Exact Mass470.08
IUPAC Name4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3cccnc3n2)sc1C(=O)O
InChIInChI=1S/C20H18N6O4S2/c1-11-15(18(27)28)31-20(23-11)26-19-24-16-14(4-3-9-21-16)17(25-19)22-10-12-5-7-13(8-6-12)32(2,29)30/h3-9H,10H2,1-2H3,(H,27,28)(H2,21,22,23,24,25,26)
InChIKeyLPIFUPMJPFSIOQ-UHFFFAOYSA-N
XLogP3.25
TPSA147.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 22222233) is 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2nc(NCc3ccc(S(C)(=O)=O)cc3)c3cccnc3n2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is LPIFUPMJPFSIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4S2/c1-11-15(18(27)28)31-20(23-11)26-19-24-16-14(4-3-9-21-16)17(25-19)22-10-12-5-7-13(8-6-12)32(2,29)30/h3-9H,10H2,1-2H3,(H,27,28)(H2,21,22,23,24,25,26).
What are the key properties of 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 470.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-[(4-methylsulfonylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22222233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).