N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C34H31ClF2N6O2S — CID 42638283

About N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 42638283) has the molecular formula C34H31ClF2N6O2S and a molecular weight of 661.18 g/mol. Its IUPAC name is N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 42638283
• Molecular Formula: C34H31ClF2N6O2S
• Molecular Weight: 661.18 g/mol
• Exact Mass: 660.19
• IUPAC Name: N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• SMILES: CCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(Cl)c3)n2)s1
• InChI: InChI=1S/C34H31ClF2N6O2S/c1-2-29-42-31(21-7-5-8-22(19-21)39-33(44)30-25(36)9-6-10-26(30)37)32(46-29)27-13-14-38-34(41-27)40-23-11-12-28(24(35)20-23)45-18-17-43-15-3-4-16-43/h5-14,19-20H,2-4,15-18H2,1H3,(H,39,44)(H,38,40,41)
• InChIKey: VKIVHBDDDLEGAC-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.18
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 42638283) is N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(Cl)c3)n2)s1.

What is the InChIKey of N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is VKIVHBDDDLEGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF2N6O2S/c1-2-29-42-31(21-7-5-8-22(19-21)39-33(44)30-25(36)9-6-10-26(30)37)32(46-29)27-13-14-38-34(41-27)40-23-11-12-28(24(35)20-23)45-18-17-43-15-3-4-16-43/h5-14,19-20H,2-4,15-18H2,1H3,(H,39,44)(H,38,40,41).

What are the key properties of N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 661.18 g/mol, XLogP of 8.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42638283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).