methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate

C21H21N5O2S — CID 58727438

IUPACmethyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate
SMILES[C-]#[N+]c1sc2nc(-c3ccc(C(=O)OC)cc3)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C21H21N5O2S/c1-13-16-18(26-11-9-25(3)10-12-26)23-17(24-20(16)29-19(13)22-2)14-5-7-15(8-6-14)21(27)28-4/h5-8H,9-12H2,1,3-4H3
InChIKeyYVTNNMCFCOUWSL-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.76
Rot. Bonds3

About methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate

methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate (PubChem CID 58727438) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate
PubChem CID58727438
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Namemethyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate
SMILES[C-]#[N+]c1sc2nc(-c3ccc(C(=O)OC)cc3)nc(N3CCN(C)CC3)c2c1C
InChIInChI=1S/C21H21N5O2S/c1-13-16-18(26-11-9-25(3)10-12-26)23-17(24-20(16)29-19(13)22-2)14-5-7-15(8-6-14)21(27)28-4/h5-8H,9-12H2,1,3-4H3
InChIKeyYVTNNMCFCOUWSL-UHFFFAOYSA-N
XLogP3.76
TPSA62.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate with MolForge

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Related Compounds

2-benzyl-6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine
CID 58727444
N,N-diethyl-6-isocyano-5-methyl-2-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 58727543
methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041699
dimethyl 2,5-bis(4-methoxycarbonylphenyl)pyrimidine-4,6-dicarboxylate
CID 122204693
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
4-(4-ethylpiperazin-1-yl)-2-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-6-carbonitrile;4-(4-ethylpiperazin-1-yl)-5-methyl-2-phenylthieno[2,3-d]pyrimidine-6-carbonitrile
CID 161179236
N-(2-methoxyethyl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344626
methyl 2-(4-methylpiperazin-1-yl)pyridine-3-carboxylate
CID 18536303
methyl 4-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]benzoate
CID 30857065
methyl 4-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133315815
methyl 4-[5-fluoro-2-(4-methylpiperazin-1-yl)-4,5-dihydro-1,3-thiazol-4-yl]benzoate
CID 70275598

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate (CID 58727438) is methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate is [C-]#[N+]c1sc2nc(-c3ccc(C(=O)OC)cc3)nc(N3CCN(C)CC3)c2c1C.
What is the InChIKey of methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
The InChIKey is YVTNNMCFCOUWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-13-16-18(26-11-9-25(3)10-12-26)23-17(24-20(16)29-19(13)22-2)14-5-7-15(8-6-14)21(27)28-4/h5-8H,9-12H2,1,3-4H3.
What are the key properties of methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate has a molecular weight of 407.50 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-isocyano-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 58727438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).