N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

C34H33F4N5O4S — CID 157090916

About N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid

N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 157090916) has the molecular formula C34H33F4N5O4S and a molecular weight of 683.73 g/mol. Its IUPAC name is N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 157090916
• Molecular Formula: C34H33F4N5O4S
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.22
• IUPAC Name: N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(Nc3cccc(F)c3)c3ccccc3n2)CC1)c1cccc2ccccc12
• InChI: InChI=1S/C32H32FN5O2S.C2HF3O2/c33-25-9-6-10-26(19-25)36-31-28-12-3-4-13-29(28)37-32(38-31)34-20-22-15-17-23(18-16-22)21-35-41(39,40)30-14-5-8-24-7-1-2-11-27(24)30;3-2(4,5)1(6)7/h1-14,19,22-23,35H,15-18,20-21H2,(H2,34,36,37,38);(H,6,7)
• InChIKey: FKVSBKPHGFHRTJ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 133.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid (CID 157090916) is N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(NCC1CCC(CNc2nc(Nc3cccc(F)c3)c3ccccc3n2)CC1)c1cccc2ccccc12.

What is the InChIKey of N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is FKVSBKPHGFHRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O2S.C2HF3O2/c33-25-9-6-10-26(19-25)36-31-28-12-3-4-13-29(28)37-32(38-31)34-20-22-15-17-23(18-16-22)21-35-41(39,40)30-14-5-8-24-7-1-2-11-27(24)30;3-2(4,5)1(6)7/h1-14,19,22-23,35H,15-18,20-21H2,(H2,34,36,37,38);(H,6,7).

What are the key properties of N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid?

N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 683.73 g/mol, XLogP of 7.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157090916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).