methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate

C17H16N6O3S — CID 121018284

IUPACmethyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C17H16N6O3S/c1-26-17(25)15-12(3-6-27-15)21-16(24)11-8-22(9-11)13-7-14(19-10-18-13)23-5-2-4-20-23/h2-7,10-11H,8-9H2,1H3,(H,21,24)
InChIKeyHSRPGCTXQIRKIG-UHFFFAOYSA-N
MW384.42 g/mol
LogP1.59
Rot. Bonds5

About methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 121018284) has the molecular formula C17H16N6O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID121018284
Molecular FormulaC17H16N6O3S
Molecular Weight384.42 g/mol
Exact Mass384.10
IUPAC Namemethyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CN(c2cc(-n3cccn3)ncn2)C1
InChIInChI=1S/C17H16N6O3S/c1-26-17(25)15-12(3-6-27-15)21-16(24)11-8-22(9-11)13-7-14(19-10-18-13)23-5-2-4-20-23/h2-7,10-11H,8-9H2,1H3,(H,21,24)
InChIKeyHSRPGCTXQIRKIG-UHFFFAOYSA-N
XLogP1.59
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 121018284) is methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CN(c2cc(-n3cccn3)ncn2)C1.
What is the InChIKey of methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is HSRPGCTXQIRKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3S/c1-26-17(25)15-12(3-6-27-15)21-16(24)11-8-22(9-11)13-7-14(19-10-18-13)23-5-2-4-20-23/h2-7,10-11H,8-9H2,1H3,(H,21,24).
What are the key properties of methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 121018284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).