2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide

C30H28F2N8O3S2 — CID 46927808

About 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide

2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide (PubChem CID 46927808) has the molecular formula C30H28F2N8O3S2 and a molecular weight of 650.74 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide
• PubChem CID: 46927808
• Molecular Formula: C30H28F2N8O3S2
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.17
• IUPAC Name: 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide
• SMILES: CC(C)c1nc(-c2ccnc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
• InChI: InChI=1S/C30H28F2N8O3S2/c1-18(2)29-38-26(19-8-10-33-24(16-19)39-45(41,42)28-21(31)4-3-5-22(28)32)27(44-29)23-9-11-34-30(37-23)36-20-6-7-25(35-17-20)40-12-14-43-15-13-40/h3-11,16-18H,12-15H2,1-2H3,(H,33,39)(H,34,36,37)
• InChIKey: HYOXJHUIJFXBGX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 135.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide (CID 46927808) is 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide is CC(C)c1nc(-c2ccnc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1.

What is the InChIKey of 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide?

The InChIKey is HYOXJHUIJFXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O3S2/c1-18(2)29-38-26(19-8-10-33-24(16-19)39-45(41,42)28-21(31)4-3-5-22(28)32)27(44-29)23-9-11-34-30(37-23)36-20-6-7-25(35-17-20)40-12-14-43-15-13-40/h3-11,16-18H,12-15H2,1-2H3,(H,33,39)(H,34,36,37).

What are the key properties of 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide?

2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 650.74 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[4-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 46927808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).