(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide

C31H38F2N8O3S — CID 142803432

IUPAC(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide
SMILESC=C/C(F)=C\C=C(\F)C(C)CC(=O)NCN(C)c1ccc(N(C)c2ccnc(Nc3ccc(C)c(S(N)(=O)=O)c3)n2)cc1NC
InChIInChI=1S/C31H38F2N8O3S/c1-7-22(32)9-12-25(33)21(3)16-30(42)37-19-40(5)27-13-11-24(18-26(27)35-4)41(6)29-14-15-36-31(39-29)38-23-10-8-20(2)28(17-23)45(34,43)44/h7-15,17-18,21,35H,1,16,19H2,2-6H3,(H,37,42)(H2,34,43,44)(H,36,38,39)/b22-9+,25-12+
InChIKeyRYXGHDIVTKBWPN-UKLYWMOHSA-N
MW640.76 g/mol
LogP5.41
Rot. Bonds14

About (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide

(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide (PubChem CID 142803432) has the molecular formula C31H38F2N8O3S and a molecular weight of 640.76 g/mol. Its IUPAC name is (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide.

Molecular Properties

Compound Name(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide
PubChem CID142803432
Molecular FormulaC31H38F2N8O3S
Molecular Weight640.76 g/mol
Exact Mass640.28
IUPAC Name(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide
SMILESC=C/C(F)=C\C=C(\F)C(C)CC(=O)NCN(C)c1ccc(N(C)c2ccnc(Nc3ccc(C)c(S(N)(=O)=O)c3)n2)cc1NC
InChIInChI=1S/C31H38F2N8O3S/c1-7-22(32)9-12-25(33)21(3)16-30(42)37-19-40(5)27-13-11-24(18-26(27)35-4)41(6)29-14-15-36-31(39-29)38-23-10-8-20(2)28(17-23)45(34,43)44/h7-15,17-18,21,35H,1,16,19H2,2-6H3,(H,37,42)(H2,34,43,44)(H,36,38,39)/b22-9+,25-12+
InChIKeyRYXGHDIVTKBWPN-UKLYWMOHSA-N
XLogP5.41
TPSA145.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.76
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-(4-methylphenyl)urea
CID 134296115
5-[[4-[(3-ethenyl-2-methylindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 123807787
2-methyl-5-[[4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10202534
2-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674130
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10239981
5-[[4-[(2,3-dimethyl-3,3a-dihydroindazol-6-yl)-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 131674967
1-[4-[methyl-[2-(2-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]-3-phenylurea
CID 129077091
[4-[[2-[3-(dimethylcarbamoyl)-4-methylanilino]pyrimidin-4-yl]-methylamino]-2-phenylphenyl] carbamate
CID 122456560
4-[[4-[N-methyl-4-[2-oxo-3-[4-(trifluoromethoxy)phenyl]propyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 160740870
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
[4-[methyl-[2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-phenylphenyl] carbamate
CID 118514070

Frequently Asked Questions

What is the IUPAC name of (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide?
The IUPAC name of (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide (CID 142803432) is (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide.
What is the SMILES notation for (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide?
The canonical SMILES for (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide is C=C/C(F)=C\C=C(\F)C(C)CC(=O)NCN(C)c1ccc(N(C)c2ccnc(Nc3ccc(C)c(S(N)(=O)=O)c3)n2)cc1NC.
What is the InChIKey of (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide?
The InChIKey is RYXGHDIVTKBWPN-UKLYWMOHSA-N. The full InChI is InChI=1S/C31H38F2N8O3S/c1-7-22(32)9-12-25(33)21(3)16-30(42)37-19-40(5)27-13-11-24(18-26(27)35-4)41(6)29-14-15-36-31(39-29)38-23-10-8-20(2)28(17-23)45(34,43)44/h7-15,17-18,21,35H,1,16,19H2,2-6H3,(H,37,42)(H2,34,43,44)(H,36,38,39)/b22-9+,25-12+.
What are the key properties of (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide?
(4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide has a molecular weight of 640.76 g/mol, XLogP of 5.41, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-4,7-difluoro-3-methyl-N-[[N-methyl-2-(methylamino)-4-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]anilino]methyl]nona-4,6,8-trienamide is sourced from PubChem (CID 142803432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).