4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine

C37H47FN8S2 — CID 172570477

About 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine

4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 172570477) has the molecular formula C37H47FN8S2 and a molecular weight of 686.97 g/mol. Its IUPAC name is 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine
• PubChem CID: 172570477
• Molecular Formula: C37H47FN8S2
• Molecular Weight: 686.97 g/mol
• Exact Mass: 686.33
• IUPAC Name: 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine
• SMILES: CCCSNc1cccc(-c2nc(C3CCC4(CC3)CCN(CC3CCN(c5ccccn5)CC3)CC4)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C37H47FN8S2/c1-2-24-47-44-29-7-5-6-28(32(29)38)33-34(30-11-19-41-36(39)42-30)48-35(43-33)27-9-14-37(15-10-27)16-22-45(23-17-37)25-26-12-20-46(21-13-26)31-8-3-4-18-40-31/h3-8,11,18-19,26-27,44H,2,9-10,12-17,20-25H2,1H3,(H2,39,41,42)
• InChIKey: VHOSSJXDGVQQEJ-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 96.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.97
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

The IUPAC name of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 172570477) is 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine is CCCSNc1cccc(-c2nc(C3CCC4(CC3)CCN(CC3CCN(c5ccccn5)CC3)CC4)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

The InChIKey is VHOSSJXDGVQQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN8S2/c1-2-24-47-44-29-7-5-6-28(32(29)38)33-34(30-11-19-41-36(39)42-30)48-35(43-33)27-9-14-37(15-10-27)16-22-45(23-17-37)25-26-12-20-46(21-13-26)31-8-3-4-18-40-31/h3-8,11,18-19,26-27,44H,2,9-10,12-17,20-25H2,1H3,(H2,39,41,42).

What are the key properties of 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine?

4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 686.97 g/mol, XLogP of 8.51, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-fluoro-3-(propylsulfanylamino)phenyl]-2-[3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]-3-azaspiro[5.5]undecan-9-yl]-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 172570477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).