5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C37H38Cl2FN7OS — CID 167247655

About 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 167247655) has the molecular formula C37H38Cl2FN7OS and a molecular weight of 718.73 g/mol. Its IUPAC name is 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 167247655
• Molecular Formula: C37H38Cl2FN7OS
• Molecular Weight: 718.73 g/mol
• Exact Mass: 717.22
• IUPAC Name: 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: Cc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CNC6CCCCC6)nc45)c3Cl)c2Cl)nc(F)c1CNCC1CCC(=O)N1
• InChI: InChI=1S/C37H38Cl2FN7OS/c1-21-17-29(45-36(40)27(21)19-41-18-23-13-14-31(48)44-23)26-11-5-9-24(33(26)38)25-10-6-12-28(34(25)39)46-37-35-30(15-16-42-37)49-32(47-35)20-43-22-7-3-2-4-8-22/h5-6,9-12,15-17,22-23,41,43H,2-4,7-8,13-14,18-20H2,1H3,(H,42,46)(H,44,48)
• InChIKey: HWNFOMVUCHOFGX-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.73
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 167247655) is 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is Cc1cc(-c2cccc(-c3cccc(Nc4nccc5sc(CNC6CCCCC6)nc45)c3Cl)c2Cl)nc(F)c1CNCC1CCC(=O)N1.

What is the InChIKey of 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is HWNFOMVUCHOFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38Cl2FN7OS/c1-21-17-29(45-36(40)27(21)19-41-18-23-13-14-31(48)44-23)26-11-5-9-24(33(26)38)25-10-6-12-28(34(25)39)46-37-35-30(15-16-42-37)49-32(47-35)20-43-22-7-3-2-4-8-22/h5-6,9-12,15-17,22-23,41,43H,2-4,7-8,13-14,18-20H2,1H3,(H,42,46)(H,44,48).

What are the key properties of 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 718.73 g/mol, XLogP of 8.71, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[6-[2-chloro-3-[2-chloro-3-[[2-[(cyclohexylamino)methyl]-[1,3]thiazolo[4,5-c]pyridin-4-yl]amino]phenyl]phenyl]-2-fluoro-4-methyl-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 167247655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).