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

C33H35N7O4S2 — CID 90756190

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

3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (PubChem CID 90756190) has the molecular formula C33H35N7O4S2 and a molecular weight of 657.82 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• PubChem CID: 90756190
• Molecular Formula: C33H35N7O4S2
• Molecular Weight: 657.82 g/mol
• Exact Mass: 657.22
• IUPAC Name: 3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide
• SMILES: COc1ccc(S(=O)Nc2cccc(-c3nc(C(C)C)sc3-c3ccnc(Nc4ccc(N5CCOCC5)nc4)n3)c2)cc1OC
• InChI: InChI=1S/C33H35N7O4S2/c1-21(2)32-38-30(22-6-5-7-23(18-22)39-46(41)25-9-10-27(42-3)28(19-25)43-4)31(45-32)26-12-13-34-33(37-26)36-24-8-11-29(35-20-24)40-14-16-44-17-15-40/h5-13,18-21,39H,14-17H2,1-4H3,(H,34,36,37)
• InChIKey: KJORKVFUVKBRSW-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 123.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	657.82
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide (CID 90756190) is 3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is COc1ccc(S(=O)Nc2cccc(-c3nc(C(C)C)sc3-c3ccnc(Nc4ccc(N5CCOCC5)nc4)n3)c2)cc1OC.

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

The InChIKey is KJORKVFUVKBRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O4S2/c1-21(2)32-38-30(22-6-5-7-23(18-22)39-46(41)25-9-10-27(42-3)28(19-25)43-4)31(45-32)26-12-13-34-33(37-26)36-24-8-11-29(35-20-24)40-14-16-44-17-15-40/h5-13,18-21,39H,14-17H2,1-4H3,(H,34,36,37).

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

3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide has a molecular weight of 657.82 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[3-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfinamide is sourced from PubChem (CID 90756190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).