N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C29H20Cl2F3N5O2S — CID 59833850

About N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59833850) has the molecular formula C29H20Cl2F3N5O2S and a molecular weight of 630.48 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59833850
• Molecular Formula: C29H20Cl2F3N5O2S
• Molecular Weight: 630.48 g/mol
• Exact Mass: 629.07
• IUPAC Name: N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CSc1cccc(Nc2ncc3cc(-c4c(Cl)ccc(NC(=O)c5cccc(C(F)(F)F)c5)c4Cl)c(=O)n(C)c3n2)c1
• InChI: InChI=1S/C29H20Cl2F3N5O2S/c1-39-25-16(14-35-28(38-25)36-18-7-4-8-19(13-18)42-2)12-20(27(39)41)23-21(30)9-10-22(24(23)31)37-26(40)15-5-3-6-17(11-15)29(32,33)34/h3-14H,1-2H3,(H,37,40)(H,35,36,38)
• InChIKey: NRROLAPXSPUJAA-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.48
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59833850) is N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is CSc1cccc(Nc2ncc3cc(-c4c(Cl)ccc(NC(=O)c5cccc(C(F)(F)F)c5)c4Cl)c(=O)n(C)c3n2)c1.

What is the InChIKey of N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is NRROLAPXSPUJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N5O2S/c1-39-25-16(14-35-28(38-25)36-18-7-4-8-19(13-18)42-2)12-20(27(39)41)23-21(30)9-10-22(24(23)31)37-26(40)15-5-3-6-17(11-15)29(32,33)34/h3-14H,1-2H3,(H,37,40)(H,35,36,38).

What are the key properties of N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.48 g/mol, XLogP of 8.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-dichloro-3-[8-methyl-2-(3-methylsulfanylanilino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59833850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).