4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine

C54H67FN14O10S2 — CID 160649642

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
SMILESCNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1
InChIInChI=1S/C27H33N7O5S.C22H20FN5O5S.C5H14N2/c1-18(2)40(37,38)33-17-20(19-9-7-8-10-23(19)33)21-11-12-28-27(29-21)30-22-15-25(34(35)36)24(16-26(22)39-6)32(5)14-13-31(3)4;1-13(2)34(31,32)27-12-15(14-6-4-5-7-19(14)27)17-8-9-24-22(25-17)26-18-11-20(28(29)30)16(23)10-21(18)33-3;1-6-4-5-7(2)3/h7-12,15-18H,13-14H2,1-6H3,(H,28,29,30);4-13H,1-3H3,(H,24,25,26);6H,4-5H2,1-3H3
InChIKeyRKGDPTCVAZEYDK-UHFFFAOYSA-N
MW1155.35 g/mol
LogP8.59
Rot. Bonds21

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 160649642) has the molecular formula C54H67FN14O10S2 and a molecular weight of 1155.35 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
PubChem CID160649642
Molecular FormulaC54H67FN14O10S2
Molecular Weight1155.35 g/mol
Exact Mass1154.46
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine
SMILESCNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1
InChIInChI=1S/C27H33N7O5S.C22H20FN5O5S.C5H14N2/c1-18(2)40(37,38)33-17-20(19-9-7-8-10-23(19)33)21-11-12-28-27(29-21)30-22-15-25(34(35)36)24(16-26(22)39-6)32(5)14-13-31(3)4;1-13(2)34(31,32)27-12-15(14-6-4-5-7-19(14)27)17-8-9-24-22(25-17)26-18-11-20(28(29)30)16(23)10-21(18)33-3;1-6-4-5-7(2)3/h7-12,15-18H,13-14H2,1-6H3,(H,28,29,30);4-13H,1-3H3,(H,24,25,26);6H,4-5H2,1-3H3
InChIKeyRKGDPTCVAZEYDK-UHFFFAOYSA-N
XLogP8.59
TPSA280.25 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.35
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'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-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine with MolForge

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

Launch Full Analysis

Related Compounds

1-N-[4-[1-(1-cyclopropylethyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 118903804
2-(difluoromethoxy)-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 121280247
4-N-[1,1-dideuterio-2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 141486868
4-N-[2-(dimethylamino)ethyl]-1-N-(4-isoquinolin-4-ylpyrimidin-2-yl)-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 130412900
4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindazol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412642
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine
CID 130412923
1-N-[4-(1-benzothiophen-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 165389296
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[2-methyl-6-(1-propan-2-ylsulfonylindol-3-yl)-1H-pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 147817767
1-N-[4-[1-(dimethylaminosulfanyl)indol-3-yl]pyrimidin-2-yl]-4-N-[2-[ethyl(propyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 166694655
3-[2-[4-[2-(diethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfinamide
CID 121280170

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-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine (CID 160649642) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine is CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(S(=O)(=O)C(C)C)c3ccccc23)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is RKGDPTCVAZEYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5S.C22H20FN5O5S.C5H14N2/c1-18(2)40(37,38)33-17-20(19-9-7-8-10-23(19)33)21-11-12-28-27(29-21)30-22-15-25(34(35)36)24(16-26(22)39-6)32(5)14-13-31(3)4;1-13(2)34(31,32)27-12-15(14-6-4-5-7-19(14)27)17-8-9-24-22(25-17)26-18-11-20(28(29)30)16(23)10-21(18)33-3;1-6-4-5-7(2)3/h7-12,15-18H,13-14H2,1-6H3,(H,28,29,30);4-13H,1-3H3,(H,24,25,26);6H,4-5H2,1-3H3.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 1155.35 g/mol, XLogP of 8.59, 21 rotatable bonds, 3 hydrogen bond donors, and 22 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-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-propan-2-ylsulfonylindol-3-yl)pyrimidin-2-amine;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 160649642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).