methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate

C22H25N7O5S — CID 162667856

IUPACmethyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O5S/c1-27-7-9-28(10-8-27)14-4-5-15(18(12-14)33-2)25-22-23-13-17(29(31)32)20(26-22)24-16-6-11-35-19(16)21(30)34-3/h4-6,11-13H,7-10H2,1-3H3,(H2,23,24,25,26)
InChIKeyVPAWZGXRVQMSKG-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.48
Rot. Bonds8

About methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate

methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162667856) has the molecular formula C22H25N7O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162667856
Molecular FormulaC22H25N7O5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Namemethyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H25N7O5S/c1-27-7-9-28(10-8-27)14-4-5-15(18(12-14)33-2)25-22-23-13-17(29(31)32)20(26-22)24-16-6-11-35-19(16)21(30)34-3/h4-6,11-13H,7-10H2,1-3H3,(H2,23,24,25,26)
InChIKeyVPAWZGXRVQMSKG-UHFFFAOYSA-N
XLogP3.48
TPSA134.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate 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

methyl 3-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162643440
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 129120281
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
[1-[3-[[2-[2-(methoxymethoxy)-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 142742522
[4-methoxy-3-[[5-methoxy-2-[2-methoxy-4-(4-methylpiperazin-1-yl)-5-nitroanilino]pyrimidin-4-yl]amino]phenyl] carbamate
CID 175226389
1-[4-[4-[[5-chloro-4-(2-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 86729634
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,5-dimethyl-1,1-dioxo-3,4-dihydropyrimido[4,5-f][1,2,5]thiadiazepin-7-amine
CID 90431691
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
CID 134256318

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162667856) is methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is VPAWZGXRVQMSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-27-7-9-28(10-8-27)14-4-5-15(18(12-14)33-2)25-22-23-13-17(29(31)32)20(26-22)24-16-6-11-35-19(16)21(30)34-3/h4-6,11-13H,7-10H2,1-3H3,(H2,23,24,25,26).
What are the key properties of methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 499.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162667856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).