4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine

C56H51ClF6N10O8S2-2 — CID 158526490

IUPAC4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Cl)n1.Cc1ccc(N)cc1NS(=O)[O-].Cc1ccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1NS(=O)[O-]
InChIInChI=1S/C28H26F3N5O4S.C21H17ClF3N3O2.C7H10N2O2S/c1-18-3-8-21(17-25(18)35-41(38)39)33-27-32-14-13-26(34-27)36(2)22-9-4-19(5-10-22)15-23(37)16-20-6-11-24(12-7-20)40-28(29,30)31;1-28(19-10-11-26-20(22)27-19)16-6-2-14(3-7-16)12-17(29)13-15-4-8-18(9-5-15)30-21(23,24)25;1-5-2-3-6(8)4-7(5)9-12(10)11/h3-14,17,35H,15-16H2,1-2H3,(H,38,39)(H,32,33,34);2-11H,12-13H2,1H3;2-4,9H,8H2,1H3,(H,10,11)/p-2
InChIKeyOHFADBSCHIPVDR-UHFFFAOYSA-L
MW1205.66 g/mol
LogP11.69
Rot. Bonds20

About 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine

4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine (PubChem CID 158526490) has the molecular formula C56H51ClF6N10O8S2-2 and a molecular weight of 1205.66 g/mol. Its IUPAC name is 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine.

Molecular Properties

Compound Name4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine
PubChem CID158526490
Molecular FormulaC56H51ClF6N10O8S2-2
Molecular Weight1205.66 g/mol
Exact Mass1204.29
IUPAC Name4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine
SMILESCN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Cl)n1.Cc1ccc(N)cc1NS(=O)[O-].Cc1ccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1NS(=O)[O-]
InChIInChI=1S/C28H26F3N5O4S.C21H17ClF3N3O2.C7H10N2O2S/c1-18-3-8-21(17-25(18)35-41(38)39)33-27-32-14-13-26(34-27)36(2)22-9-4-19(5-10-22)15-23(37)16-20-6-11-24(12-7-20)40-28(29,30)31;1-28(19-10-11-26-20(22)27-19)16-6-2-14(3-7-16)12-17(29)13-15-4-8-18(9-5-15)30-21(23,24)25;1-5-2-3-6(8)4-7(5)9-12(10)11/h3-14,17,35H,15-16H2,1-2H3,(H,38,39)(H,32,33,34);2-11H,12-13H2,1H3;2-4,9H,8H2,1H3,(H,10,11)/p-2
InChIKeyOHFADBSCHIPVDR-UHFFFAOYSA-L
XLogP11.69
TPSA253.01 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.66
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine?
The IUPAC name of 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine (CID 158526490) is 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine.
What is the SMILES notation for 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine?
The canonical SMILES for 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine is CN(c1ccc(CC(=O)Cc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Cl)n1.Cc1ccc(N)cc1NS(=O)[O-].Cc1ccc(Nc2nccc(N(C)c3ccc(CC(=O)Cc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1NS(=O)[O-].
What is the InChIKey of 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine?
The InChIKey is OHFADBSCHIPVDR-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H26F3N5O4S.C21H17ClF3N3O2.C7H10N2O2S/c1-18-3-8-21(17-25(18)35-41(38)39)33-27-32-14-13-26(34-27)36(2)22-9-4-19(5-10-22)15-23(37)16-20-6-11-24(12-7-20)40-28(29,30)31;1-28(19-10-11-26-20(22)27-19)16-6-2-14(3-7-16)12-17(29)13-15-4-8-18(9-5-15)30-21(23,24)25;1-5-2-3-6(8)4-7(5)9-12(10)11/h3-14,17,35H,15-16H2,1-2H3,(H,38,39)(H,32,33,34);2-11H,12-13H2,1H3;2-4,9H,8H2,1H3,(H,10,11)/p-2.
What are the key properties of 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine?
4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine has a molecular weight of 1205.66 g/mol, XLogP of 11.69, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-2-(sulfinatoamino)benzene;1-[4-[(2-chloropyrimidin-4-yl)-methylamino]phenyl]-3-[4-(trifluoromethoxy)phenyl]propan-2-one;4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]-2-[4-methyl-3-(sulfinatoamino)anilino]pyrimidine is sourced from PubChem (CID 158526490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).