1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane

C38H41ClN8O4 — CID 157404617

IUPAC1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
SMILESC.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(-c3ccc(OCc4ccccn4)c(Cl)c3)n(C)c3ccccc23)n1
InChIInChI=1S/C37H37ClN8O4.CH4/c1-43(2)18-19-44(3)31-22-34(49-5)29(21-32(31)46(47)48)42-37-40-17-15-28(41-37)35-26-11-6-7-12-30(26)45(4)36(35)24-13-14-33(27(38)20-24)50-23-25-10-8-9-16-39-25;/h6-17,20-22H,18-19,23H2,1-5H3,(H,40,41,42);1H4
InChIKeyBNOQHIRQVRABLC-UHFFFAOYSA-N
MW709.25 g/mol
LogP8.22
Rot. Bonds13

About 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane

1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane (PubChem CID 157404617) has the molecular formula C38H41ClN8O4 and a molecular weight of 709.25 g/mol. Its IUPAC name is 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane.

Molecular Properties

Compound Name1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
PubChem CID157404617
Molecular FormulaC38H41ClN8O4
Molecular Weight709.25 g/mol
Exact Mass708.29
IUPAC Name1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
SMILESC.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(-c3ccc(OCc4ccccn4)c(Cl)c3)n(C)c3ccccc23)n1
InChIInChI=1S/C37H37ClN8O4.CH4/c1-43(2)18-19-44(3)31-22-34(49-5)29(21-32(31)46(47)48)42-37-40-17-15-28(41-37)35-26-11-6-7-12-30(26)45(4)36(35)24-13-14-33(27(38)20-24)50-23-25-10-8-9-16-39-25;/h6-17,20-22H,18-19,23H2,1-5H3,(H,40,41,42);1H4
InChIKeyBNOQHIRQVRABLC-UHFFFAOYSA-N
XLogP8.22
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.25
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane with MolForge

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Related Compounds

N-[5-[[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 118618525
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylbenzimidazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 178090246
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
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
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
[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]pyrimidin-4-yl]-1-methylindol-2-yl]methanol
CID 130208377
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
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
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
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-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?
The IUPAC name of 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane (CID 157404617) is 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane.
What is the SMILES notation for 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?
The canonical SMILES for 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane is C.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2c(-c3ccc(OCc4ccccn4)c(Cl)c3)n(C)c3ccccc23)n1.
What is the InChIKey of 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?
The InChIKey is BNOQHIRQVRABLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClN8O4.CH4/c1-43(2)18-19-44(3)31-22-34(49-5)29(21-32(31)46(47)48)42-37-40-17-15-28(41-37)35-26-11-6-7-12-30(26)45(4)36(35)24-13-14-33(27(38)20-24)50-23-25-10-8-9-16-39-25;/h6-17,20-22H,18-19,23H2,1-5H3,(H,40,41,42);1H4.
What are the key properties of 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane?
1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane has a molecular weight of 709.25 g/mol, XLogP of 8.22, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[2-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-methylindol-3-yl]pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane is sourced from PubChem (CID 157404617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).