4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C35H35F4N7O4S — CID 69226176

IUPAC4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C1CCC(NCc2ccc3ncccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H34FN7O2S.C2HF3O2/c1-41(29-13-9-26(10-14-29)37-22-23-4-17-31-24(21-23)3-2-19-35-31)44(42,43)30-15-11-28(12-16-30)39-33-36-20-18-32(40-33)38-27-7-5-25(34)6-8-27;3-2(4,5)1(6)7/h2-8,11-12,15-21,26,29,37H,9-10,13-14,22H2,1H3,(H2,36,38,39,40);(H,6,7)
InChIKeyRLVOYKAOKRBWHM-UHFFFAOYSA-N
MW725.77 g/mol
LogP7.01
Rot. Bonds10

About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 69226176) has the molecular formula C35H35F4N7O4S and a molecular weight of 725.77 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID69226176
Molecular FormulaC35H35F4N7O4S
Molecular Weight725.77 g/mol
Exact Mass725.24
IUPAC Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C1CCC(NCc2ccc3ncccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H34FN7O2S.C2HF3O2/c1-41(29-13-9-26(10-14-29)37-22-23-4-17-31-24(21-23)3-2-19-35-31)44(42,43)30-15-11-28(12-16-30)39-33-36-20-18-32(40-33)38-27-7-5-25(34)6-8-27;3-2(4,5)1(6)7/h2-8,11-12,15-21,26,29,37H,9-10,13-14,22H2,1H3,(H2,36,38,39,40);(H,6,7)
InChIKeyRLVOYKAOKRBWHM-UHFFFAOYSA-N
XLogP7.01
TPSA149.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.77
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 69226176) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CN(C1CCC(NCc2ccc3ncccc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RLVOYKAOKRBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O2S.C2HF3O2/c1-41(29-13-9-26(10-14-29)37-22-23-4-17-31-24(21-23)3-2-19-35-31)44(42,43)30-15-11-28(12-16-30)39-33-36-20-18-32(40-33)38-27-7-5-25(34)6-8-27;3-2(4,5)1(6)7/h2-8,11-12,15-21,26,29,37H,9-10,13-14,22H2,1H3,(H2,36,38,39,40);(H,6,7).
What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 725.77 g/mol, XLogP of 7.01, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-(quinolin-6-ylmethylamino)cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69226176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).