4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine

C39H46FN9S — CID 172569957

About 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine

4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 172569957) has the molecular formula C39H46FN9S and a molecular weight of 691.93 g/mol. Its IUPAC name is 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 172569957
• Molecular Formula: C39H46FN9S
• Molecular Weight: 691.93 g/mol
• Exact Mass: 691.36
• IUPAC Name: 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: CNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cc3)n2)c1F
• InChI: InChI=1S/C39H46FN9S/c1-39(2,3)37-46-35(30-8-7-9-31(41-4)34(30)40)36(50-37)32-15-19-43-38(45-32)44-28-11-13-29(14-12-28)48-24-22-47(23-25-48)26-27-16-20-49(21-17-27)33-10-5-6-18-42-33/h5-15,18-19,27,41H,16-17,20-26H2,1-4H3,(H,43,44,45)
• InChIKey: DGELQVCSQNBRGP-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 85.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.93
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 172569957) is 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine is CNc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CC5CCN(c6ccccn6)CC5)CC4)cc3)n2)c1F.

What is the InChIKey of 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is DGELQVCSQNBRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN9S/c1-39(2,3)37-46-35(30-8-7-9-31(41-4)34(30)40)36(50-37)32-15-19-43-38(45-32)44-28-11-13-29(14-12-28)48-24-22-47(23-25-48)26-27-16-20-49(21-17-27)33-10-5-6-18-42-33/h5-15,18-19,27,41H,16-17,20-26H2,1-4H3,(H,43,44,45).

What are the key properties of 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine?

4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 691.93 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-tert-butyl-4-[2-fluoro-3-(methylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-[4-[(1-pyridin-2-ylpiperidin-4-yl)methyl]piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 172569957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).