N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide

C26H33FN6O3S3 — CID 176961382

About N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide

N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide (PubChem CID 176961382) has the molecular formula C26H33FN6O3S3 and a molecular weight of 592.79 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide
• PubChem CID: 176961382
• Molecular Formula: C26H33FN6O3S3
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.18
• IUPAC Name: N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide
• SMILES: CS(=O)N1CCC(Nc2nccc(-c3sc(C(C)(C)C)nc3-c3cccc(NS(=O)(=O)C4CC4)c3F)n2)CC1
• InChI: InChI=1S/C26H33FN6O3S3/c1-26(2,3)24-31-22(18-6-5-7-19(21(18)27)32-39(35,36)17-8-9-17)23(37-24)20-10-13-28-25(30-20)29-16-11-14-33(15-12-16)38(4)34/h5-7,10,13,16-17,32H,8-9,11-12,14-15H2,1-4H3,(H,28,29,30)
• InChIKey: KKZVNXNTCYFIOL-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 117.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide?

The IUPAC name of N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide (CID 176961382) is N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide?

The canonical SMILES for N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide is CS(=O)N1CCC(Nc2nccc(-c3sc(C(C)(C)C)nc3-c3cccc(NS(=O)(=O)C4CC4)c3F)n2)CC1.

What is the InChIKey of N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide?

The InChIKey is KKZVNXNTCYFIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN6O3S3/c1-26(2,3)24-31-22(18-6-5-7-19(21(18)27)32-39(35,36)17-8-9-17)23(37-24)20-10-13-28-25(30-20)29-16-11-14-33(15-12-16)38(4)34/h5-7,10,13,16-17,32H,8-9,11-12,14-15H2,1-4H3,(H,28,29,30).

What are the key properties of N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide?

N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide has a molecular weight of 592.79 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide is sourced from PubChem (CID 176961382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).