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

C21H23N7O4S — CID 162676917

IUPACmethyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H23N7O4S/c1-26-8-10-27(11-9-26)15-5-3-14(4-6-15)23-21-22-13-17(28(30)31)19(25-21)24-16-7-12-33-18(16)20(29)32-2/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyTYMAVIMYWJRWAC-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.47
Rot. Bonds7

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

methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (PubChem CID 162676917) has the molecular formula C21H23N7O4S and a molecular weight of 469.53 g/mol. Its IUPAC name is methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
PubChem CID162676917
Molecular FormulaC21H23N7O4S
Molecular Weight469.53 g/mol
Exact Mass469.15
IUPAC Namemethyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C21H23N7O4S/c1-26-8-10-27(11-9-26)15-5-3-14(4-6-15)23-21-22-13-17(28(30)31)19(25-21)24-16-7-12-33-18(16)20(29)32-2/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24,25)
InChIKeyTYMAVIMYWJRWAC-UHFFFAOYSA-N
XLogP3.47
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate (CID 162676917) is methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
The InChIKey is TYMAVIMYWJRWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4S/c1-26-8-10-27(11-9-26)15-5-3-14(4-6-15)23-21-22-13-17(28(30)31)19(25-21)24-16-7-12-33-18(16)20(29)32-2/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24,25).
What are the key properties of methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 162676917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).