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-fluoro-N-methylbenzamide

C35H37FN8O4S — CID 59441868

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-fluoro-N-methylbenzamide

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-fluoro-N-methylbenzamide (PubChem CID 59441868) has the molecular formula C35H37FN8O4S and a molecular weight of 684.80 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-fluoro-N-methylbenzamide.

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-fluoro-N-methylbenzamide
• PubChem CID: 59441868
• Molecular Formula: C35H37FN8O4S
• Molecular Weight: 684.80 g/mol
• Exact Mass: 684.26
• 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-fluoro-N-methylbenzamide
• SMILES: CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2C)CCCN3C(=O)CN(C)C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C35H37FN8O4S/c1-21-11-13-24(14-12-21)49(47,48)44-17-15-25-32(38-27-10-6-9-26(36)31(27)34(46)37-3)40-35(41-33(25)44)39-28-19-29-23(18-22(28)2)8-7-16-43(29)30(45)20-42(4)5/h6,9-15,17-19H,7-8,16,20H2,1-5H3,(H,37,46)(H2,38,39,40,41)
• InChIKey: QGTWZOKKBFMBIS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 141.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.80
LogP ≤ 5	5.11
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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide (CID 59441868) 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-fluoro-N-methylbenzamide.

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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide is CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2C)CCCN3C(=O)CN(C)C)nc2c1ccn2S(=O)(=O)c1ccc(C)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-fluoro-N-methylbenzamide?

The InChIKey is QGTWZOKKBFMBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O4S/c1-21-11-13-24(14-12-21)49(47,48)44-17-15-25-32(38-27-10-6-9-26(36)31(27)34(46)37-3)40-35(41-33(25)44)39-28-19-29-23(18-22(28)2)8-7-16-43(29)30(45)20-42(4)5/h6,9-15,17-19H,7-8,16,20H2,1-5H3,(H,37,46)(H2,38,39,40,41).

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-fluoro-N-methylbenzamide?

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-fluoro-N-methylbenzamide has a molecular weight of 684.80 g/mol, XLogP of 5.11, 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-fluoro-N-methylbenzamide is sourced from PubChem (CID 59441868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).