methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine

C57H72N14O5 — CID 158530932

IUPACmethanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine
SMILESCO.COc1cc(N(C)CCN2CCC(C)C2)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N(C)CCN2CCC(C)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C28H33N7O3.C28H35N7O.CH4O/c1-19-10-12-34(17-19)14-13-32(2)25-16-27(38-4)23(15-26(25)35(36)37)31-28-29-11-9-22(30-28)21-18-33(3)24-8-6-5-7-20(21)24;1-19-10-12-35(17-19)14-13-33(2)26-16-27(36-4)24(15-22(26)29)32-28-30-11-9-23(31-28)21-18-34(3)25-8-6-5-7-20(21)25;1-2/h5-9,11,15-16,18-19H,10,12-14,17H2,1-4H3,(H,29,30,31);5-9,11,15-16,18-19H,10,12-14,17,29H2,1-4H3,(H,30,31,32);2H,1H3
InChIKeyHNIWNDYTVLYWFD-UHFFFAOYSA-N
MW1033.30 g/mol
LogP9.43
Rot. Bonds17

About methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine

methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine (PubChem CID 158530932) has the molecular formula C57H72N14O5 and a molecular weight of 1033.30 g/mol. Its IUPAC name is methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Namemethanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine
PubChem CID158530932
Molecular FormulaC57H72N14O5
Molecular Weight1033.30 g/mol
Exact Mass1032.58
IUPAC Namemethanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine
SMILESCO.COc1cc(N(C)CCN2CCC(C)C2)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N(C)CCN2CCC(C)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C28H33N7O3.C28H35N7O.CH4O/c1-19-10-12-34(17-19)14-13-32(2)25-16-27(38-4)23(15-26(25)35(36)37)31-28-29-11-9-22(30-28)21-18-33(3)24-8-6-5-7-20(21)24;1-19-10-12-35(17-19)14-13-33(2)26-16-27(36-4)24(15-22(26)29)32-28-30-11-9-23(31-28)21-18-34(3)25-8-6-5-7-20(21)25;1-2/h5-9,11,15-16,18-19H,10,12-14,17H2,1-4H3,(H,29,30,31);5-9,11,15-16,18-19H,10,12-14,17,29H2,1-4H3,(H,30,31,32);2H,1H3
InChIKeyHNIWNDYTVLYWFD-UHFFFAOYSA-N
XLogP9.43
TPSA206.29 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.30
LogP ≤ 59.43
H-Bond Donors ≤ 54
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 methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-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

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
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
1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 130412647
1-N-[2,2-dideuterio-2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 141486871
tert-butyl acetate;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-[methyl(propyl)amino]ethyl]-5-nitrobenzene-1,4-diamine
CID 158577877
methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1-methylindole-5-carboxylate
CID 130217924
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
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
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
N-(2-methoxy-5-nitro-4-piperazin-1-ylphenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 156788089
1-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-2-methoxy-4-N-methyl-5-nitro-4-N-(2-pyrrolidin-1-ylethyl)benzene-1,4-diamine
CID 122667010
2-chloro-4-N-[2-(dimethylamino)ethyl]-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 165389273

Frequently Asked Questions

What is the IUPAC name of methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine?
The IUPAC name of methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine (CID 158530932) is methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine?
The canonical SMILES for methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine is CO.COc1cc(N(C)CCN2CCC(C)C2)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N(C)CCN2CCC(C)C2)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine?
The InChIKey is HNIWNDYTVLYWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3.C28H35N7O.CH4O/c1-19-10-12-34(17-19)14-13-32(2)25-16-27(38-4)23(15-26(25)35(36)37)31-28-29-11-9-22(30-28)21-18-33(3)24-8-6-5-7-20(21)24;1-19-10-12-35(17-19)14-13-33(2)26-16-27(36-4)24(15-22(26)29)32-28-30-11-9-23(31-28)21-18-34(3)25-8-6-5-7-20(21)25;1-2/h5-9,11,15-16,18-19H,10,12-14,17H2,1-4H3,(H,29,30,31);5-9,11,15-16,18-19H,10,12-14,17,29H2,1-4H3,(H,30,31,32);2H,1H3.
What are the key properties of methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine?
methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine has a molecular weight of 1033.30 g/mol, XLogP of 9.43, 17 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-1-N-[2-(3-methylpyrrolidin-1-yl)ethyl]benzene-1,2,4-triamine;2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-4-N-[2-(3-methylpyrrolidin-1-yl)ethyl]-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 158530932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).