4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C32H36F4N8O4S — CID 69225888

IUPAC4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNc1ncccc1CNC1CCC(N(C)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35FN8O2S.C2HF3O2/c1-32-29-21(4-3-18-33-29)20-35-23-9-13-26(14-10-23)39(2)42(40,41)27-15-11-25(12-16-27)37-30-34-19-17-28(38-30)36-24-7-5-22(31)6-8-24;3-2(4,5)1(6)7/h3-8,11-12,15-19,23,26,35H,9-10,13-14,20H2,1-2H3,(H,32,33)(H2,34,36,37,38);(H,6,7)
InChIKeyDXICKGBVZZRIPJ-UHFFFAOYSA-N
MW704.75 g/mol
LogP5.89
Rot. Bonds11

About 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 69225888) has the molecular formula C32H36F4N8O4S and a molecular weight of 704.75 g/mol. Its IUPAC name is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID69225888
Molecular FormulaC32H36F4N8O4S
Molecular Weight704.75 g/mol
Exact Mass704.25
IUPAC Name4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNc1ncccc1CNC1CCC(N(C)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H35FN8O2S.C2HF3O2/c1-32-29-21(4-3-18-33-29)20-35-23-9-13-26(14-10-23)39(2)42(40,41)27-15-11-25(12-16-27)37-30-34-19-17-28(38-30)36-24-7-5-22(31)6-8-24;3-2(4,5)1(6)7/h3-8,11-12,15-19,23,26,35H,9-10,13-14,20H2,1-2H3,(H,32,33)(H2,34,36,37,38);(H,6,7)
InChIKeyDXICKGBVZZRIPJ-UHFFFAOYSA-N
XLogP5.89
TPSA161.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]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-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 69225888) is 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]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-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNc1ncccc1CNC1CCC(N(C)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)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-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is DXICKGBVZZRIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2S.C2HF3O2/c1-32-29-21(4-3-18-33-29)20-35-23-9-13-26(14-10-23)39(2)42(40,41)27-15-11-25(12-16-27)37-30-34-19-17-28(38-30)36-24-7-5-22(31)6-8-24;3-2(4,5)1(6)7/h3-8,11-12,15-19,23,26,35H,9-10,13-14,20H2,1-2H3,(H,32,33)(H2,34,36,37,38);(H,6,7).
What are the key properties of 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 704.75 g/mol, XLogP of 5.89, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69225888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).