4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine

C23H26N8O3 — CID 140825111

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C)c([N+](=O)[O-])cc1N(C)c1nccc(-n2ccc3cccnc32)n1
InChIInChI=1S/C23H26N8O3/c1-28(2)13-11-24-17-14-20(34-4)19(15-18(17)31(32)33)29(3)23-26-10-7-21(27-23)30-12-8-16-6-5-9-25-22(16)30/h5-10,12,14-15,24H,11,13H2,1-4H3
InChIKeyHZUHZTIJLGCDPZ-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.47
Rot. Bonds9

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine (PubChem CID 140825111) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
PubChem CID140825111
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine
SMILESCOc1cc(NCCN(C)C)c([N+](=O)[O-])cc1N(C)c1nccc(-n2ccc3cccnc32)n1
InChIInChI=1S/C23H26N8O3/c1-28(2)13-11-24-17-14-20(34-4)19(15-18(17)31(32)33)29(3)23-26-10-7-21(27-23)30-12-8-16-6-5-9-25-22(16)30/h5-10,12,14-15,24H,11,13H2,1-4H3
InChIKeyHZUHZTIJLGCDPZ-UHFFFAOYSA-N
XLogP3.47
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 71240867
9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol
CID 166800411
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 166800358
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
N-(2-ethoxy-2-methylpropyl)-4,5-dimethoxy-2-nitroaniline
CID 114942777
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913232
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384
1-[2-[[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]methyl]pyrimidin-4-yl]-3-(trideuteriomethyl)benzimidazol-2-one
CID 158609156
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine (CID 140825111) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine is COc1cc(NCCN(C)C)c([N+](=O)[O-])cc1N(C)c1nccc(-n2ccc3cccnc32)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
The InChIKey is HZUHZTIJLGCDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-28(2)13-11-24-17-14-20(34-4)19(15-18(17)31(32)33)29(3)23-26-10-7-21(27-23)30-12-8-16-6-5-9-25-22(16)30/h5-10,12,14-15,24H,11,13H2,1-4H3.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine has a molecular weight of 462.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-1-N-methyl-5-nitro-1-N-(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 140825111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).