2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one

C49H48F2N12O6S2 — CID 159379200

About 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one

2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 159379200) has the molecular formula C49H48F2N12O6S2 and a molecular weight of 1003.13 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 159379200
• Molecular Formula: C49H48F2N12O6S2
• Molecular Weight: 1003.13 g/mol
• Exact Mass: 1002.32
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one
• SMILES: COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.Cc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)[C@H](C)O)CC4)c(C)c3n2)cn1
• InChI: InChI=1S/C25H17F2N5O3S.C24H31N7O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16;1-15-19(14-29-4-6-31(7-5-29)24(33)16(2)32)35-21-20(15)27-22(18-12-25-17(3)26-13-18)28-23(21)30-8-10-34-11-9-30/h2-14,32H,1H3;12-13,16,32H,4-11,14H2,1-3H3/t;16-/m.0/s1
• InChIKey: LKROCARAFLAWCQ-SFVHDIHTSA-N
• XLogP: 6.47
• TPSA: 214.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one (CID 159379200) is 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.Cc1ncc(-c2nc(N3CCOCC3)c3sc(CN4CCN(C(=O)[C@H](C)O)CC4)c(C)c3n2)cn1.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

The InChIKey is LKROCARAFLAWCQ-SFVHDIHTSA-N. The full InChI is InChI=1S/C25H17F2N5O3S.C24H31N7O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16;1-15-19(14-29-4-6-31(7-5-29)24(33)16(2)32)35-21-20(15)27-22(18-12-25-17(3)26-13-18)28-23(21)30-8-10-34-11-9-30/h2-14,32H,1H3;12-13,16,32H,4-11,14H2,1-3H3/t;16-/m.0/s1.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one?

2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 1003.13 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]benzenesulfonamide;(2S)-2-hydroxy-1-[4-[[7-methyl-2-(2-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 159379200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).