1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine

C20H22N6O3S — CID 162691973

IUPAC1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3sccc3C2)n1
InChIInChI=1S/C20H22N6O3S/c1-24(2)15-11-17(29-3)14(10-16(15)26(27)28)22-20-21-7-4-19(23-20)25-8-5-18-13(12-25)6-9-30-18/h4,6-7,9-11H,5,8,12H2,1-3H3,(H,21,22,23)
InChIKeyMQJQSDRVVVGCJE-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.83
Rot. Bonds6

About 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine

1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine (PubChem CID 162691973) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine
PubChem CID162691973
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine
SMILESCOc1cc(N(C)C)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3sccc3C2)n1
InChIInChI=1S/C20H22N6O3S/c1-24(2)15-11-17(29-3)14(10-16(15)26(27)28)22-20-21-7-4-19(23-20)25-8-5-18-13(12-25)6-9-30-18/h4,6-7,9-11H,5,8,12H2,1-3H3,(H,21,22,23)
InChIKeyMQJQSDRVVVGCJE-UHFFFAOYSA-N
XLogP3.83
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-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

N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 162691933
(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 166631210
4-(2,3-dihydroindol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)pyrimidin-2-amine
CID 130412775
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
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-N-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]-4-N-[2-[bis(trideuteriomethyl)amino]ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 153412152
N-(2-methoxy-5-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888014
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
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-spiro[2H-indole-3,1'-cyclopropane]-1-ylpyrimidin-2-amine
CID 118912969
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-5-methyl-1,2-oxazol-3-amine
CID 112899634
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine (CID 162691973) is 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine is COc1cc(N(C)C)c([N+](=O)[O-])cc1Nc1nccc(N2CCc3sccc3C2)n1.
What is the InChIKey of 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine?
The InChIKey is MQJQSDRVVVGCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-24(2)15-11-17(29-3)14(10-16(15)26(27)28)22-20-21-7-4-19(23-20)25-8-5-18-13(12-25)6-9-30-18/h4,6-7,9-11H,5,8,12H2,1-3H3,(H,21,22,23).
What are the key properties of 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine?
1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine has a molecular weight of 426.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine is sourced from PubChem (CID 162691973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).