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

C36H35ClF2N6O3S — CID 58236669

About N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 58236669) has the molecular formula C36H35ClF2N6O3S and a molecular weight of 705.23 g/mol. Its IUPAC name is N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 58236669
• Molecular Formula: C36H35ClF2N6O3S
• Molecular Weight: 705.23 g/mol
• Exact Mass: 704.21
• IUPAC Name: N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
• SMILES: COCCCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(Cl)c3)n2)s1
• InChI: InChI=1S/C36H35ClF2N6O3S/c1-47-19-6-11-31-44-33(23-7-4-8-24(21-23)41-35(46)32-27(38)9-5-10-28(32)39)34(49-31)29-14-15-40-36(43-29)42-25-12-13-30(26(37)22-25)48-20-18-45-16-2-3-17-45/h4-5,7-10,12-15,21-22H,2-3,6,11,16-20H2,1H3,(H,41,46)(H,40,42,43)
• InChIKey: ITAJSFBYCTVMBX-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.23
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 58236669) is N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is COCCCc1nc(-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-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is ITAJSFBYCTVMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF2N6O3S/c1-47-19-6-11-31-44-33(23-7-4-8-24(21-23)41-35(46)32-27(38)9-5-10-28(32)39)34(49-31)29-14-15-40-36(43-29)42-25-12-13-30(26(37)22-25)48-20-18-45-16-2-3-17-45/h4-5,7-10,12-15,21-22H,2-3,6,11,16-20H2,1H3,(H,41,46)(H,40,42,43).

What are the key properties of N-[3-[5-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-2-(3-methoxypropyl)-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-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 705.23 g/mol, XLogP of 8.25, 14 rotatable bonds, 2 hydrogen bond donors, and 9 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-(3-methoxypropyl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 58236669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).