2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide

C35H33F3N6OS — CID 58236861

About 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide (PubChem CID 58236861) has the molecular formula C35H33F3N6OS and a molecular weight of 642.75 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide
• PubChem CID: 58236861
• Molecular Formula: C35H33F3N6OS
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.24
• IUPAC Name: 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide
• SMILES: CCCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(CCN4CCCC4)c(F)c3)n2)s1
• InChI: InChI=1S/C35H33F3N6OS/c1-2-7-30-43-32(23-8-5-9-24(20-23)40-34(45)31-26(36)10-6-11-27(31)37)33(46-30)29-14-16-39-35(42-29)41-25-13-12-22(28(38)21-25)15-19-44-17-3-4-18-44/h5-6,8-14,16,20-21H,2-4,7,15,17-19H2,1H3,(H,40,45)(H,39,41,42)
• InChIKey: RYHOZMUQEOYMKD-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide (CID 58236861) is 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide is CCCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(CCN4CCCC4)c(F)c3)n2)s1.

What is the InChIKey of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide?

The InChIKey is RYHOZMUQEOYMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6OS/c1-2-7-30-43-32(23-8-5-9-24(20-23)40-34(45)31-26(36)10-6-11-27(31)37)33(46-30)29-14-16-39-35(42-29)41-25-13-12-22(28(38)21-25)15-19-44-17-3-4-18-44/h5-6,8-14,16,20-21H,2-4,7,15,17-19H2,1H3,(H,40,45)(H,39,41,42).

What are the key properties of 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide?

2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide has a molecular weight of 642.75 g/mol, XLogP of 8.27, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[5-[2-[3-fluoro-4-(2-pyrrolidin-1-ylethyl)anilino]pyrimidin-4-yl]-2-propyl-1,3-thiazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 58236861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).