4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane

C57H70F6N14O5 — CID 161155582

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane
SMILESC.C1CCOC1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F3N7O3.C26H30F3N7O.C4H8O.CH4/c1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-34(2)11-12-35(3)23-14-24(37-4)21(13-19(23)30)33-25-31-10-9-20(32-25)18-15-36(16-26(27,28)29)22-8-6-5-7-17(18)22;1-2-4-5-3-1;/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);5-10,13-15H,11-12,16,30H2,1-4H3,(H,31,32,33);1-4H2;1H4
InChIKeyUPGDGZLGVONUQY-UHFFFAOYSA-N
MW1145.27 g/mol
LogP11.74
Rot. Bonds19

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane (PubChem CID 161155582) has the molecular formula C57H70F6N14O5 and a molecular weight of 1145.27 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane
PubChem CID161155582
Molecular FormulaC57H70F6N14O5
Molecular Weight1145.27 g/mol
Exact Mass1144.56
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane
SMILESC.C1CCOC1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F3N7O3.C26H30F3N7O.C4H8O.CH4/c1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-34(2)11-12-35(3)23-14-24(37-4)21(13-19(23)30)33-25-31-10-9-20(32-25)18-15-36(16-26(27,28)29)22-8-6-5-7-17(18)22;1-2-4-5-3-1;/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);5-10,13-15H,11-12,16,30H2,1-4H3,(H,31,32,33);1-4H2;1H4
InChIKeyUPGDGZLGVONUQY-UHFFFAOYSA-N
XLogP11.74
TPSA195.29 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.27
LogP ≤ 511.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane 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-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane (CID 161155582) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane is C.C1CCOC1.COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane?
The InChIKey is UPGDGZLGVONUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3.C26H30F3N7O.C4H8O.CH4/c1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-34(2)11-12-35(3)23-14-24(37-4)21(13-19(23)30)33-25-31-10-9-20(32-25)18-15-36(16-26(27,28)29)22-8-6-5-7-17(18)22;1-2-4-5-3-1;/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);5-10,13-15H,11-12,16,30H2,1-4H3,(H,31,32,33);1-4H2;1H4.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane has a molecular weight of 1145.27 g/mol, XLogP of 11.74, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,2,4-triamine;methane;oxolane is sourced from PubChem (CID 161155582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).