2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

C34H35FN8O4S — CID 59441705

About 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 59441705) has the molecular formula C34H35FN8O4S and a molecular weight of 670.77 g/mol. Its IUPAC name is 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 59441705
• Molecular Formula: C34H35FN8O4S
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.25
• IUPAC Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(Nc4cccc(F)c4C(N)=O)nc(Nc4cc5c(cc4C)CCCN5C(=O)CN(C)C)nc32)cc1
• InChI: InChI=1S/C34H35FN8O4S/c1-20-10-12-23(13-11-20)48(46,47)43-16-14-24-32(37-26-9-5-8-25(35)30(26)31(36)45)39-34(40-33(24)43)38-27-18-28-22(17-21(27)2)7-6-15-42(28)29(44)19-41(3)4/h5,8-14,16-18H,6-7,15,19H2,1-4H3,(H2,36,45)(H2,37,38,39,40)
• InChIKey: LOZBDGUSUALFKG-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 155.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 59441705) is 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is Cc1ccc(S(=O)(=O)n2ccc3c(Nc4cccc(F)c4C(N)=O)nc(Nc4cc5c(cc4C)CCCN5C(=O)CN(C)C)nc32)cc1.

What is the InChIKey of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is LOZBDGUSUALFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O4S/c1-20-10-12-23(13-11-20)48(46,47)43-16-14-24-32(37-26-9-5-8-25(35)30(26)31(36)45)39-34(40-33(24)43)38-27-18-28-22(17-21(27)2)7-6-15-42(28)29(44)19-41(3)4/h5,8-14,16-18H,6-7,15,19H2,1-4H3,(H2,36,45)(H2,37,38,39,40).

What are the key properties of 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 670.77 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-(dimethylamino)acetyl]-6-methyl-3,4-dihydro-2H-quinolin-7-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 59441705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).