N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

C27H33F4N5O2S — CID 155399414

About N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide

N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (PubChem CID 155399414) has the molecular formula C27H33F4N5O2S and a molecular weight of 567.65 g/mol. Its IUPAC name is N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• PubChem CID: 155399414
• Molecular Formula: C27H33F4N5O2S
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.23
• IUPAC Name: N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide
• SMILES: CCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
• InChI: InChI=1S/C27H33F4N5O2S/c1-4-17-13-19(18-5-10-24(23(28)15-18)35-39(37,38)12-11-27(29,30)31)14-20-16-32-26(34-25(17)20)33-21-6-8-22(9-7-21)36(2)3/h5,10,13-16,21-22,35H,4,6-9,11-12H2,1-3H3,(H,32,33,34)
• InChIKey: JQZJCBPMGKRDOF-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The IUPAC name of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide (CID 155399414) is N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide.

What is the SMILES notation for N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The canonical SMILES for N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is CCc1cc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12.

What is the InChIKey of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

The InChIKey is JQZJCBPMGKRDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F4N5O2S/c1-4-17-13-19(18-5-10-24(23(28)15-18)35-39(37,38)12-11-27(29,30)31)14-20-16-32-26(34-25(17)20)33-21-6-8-22(9-7-21)36(2)3/h5,10,13-16,21-22,35H,4,6-9,11-12H2,1-3H3,(H,32,33,34).

What are the key properties of N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide?

N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide has a molecular weight of 567.65 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-3,3,3-trifluoropropane-1-sulfonamide is sourced from PubChem (CID 155399414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).