methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate

C36H41N7O3S2 — CID 144601591

About methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate

methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate (PubChem CID 144601591) has the molecular formula C36H41N7O3S2 and a molecular weight of 683.90 g/mol. Its IUPAC name is methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
• PubChem CID: 144601591
• Molecular Formula: C36H41N7O3S2
• Molecular Weight: 683.90 g/mol
• Exact Mass: 683.27
• IUPAC Name: methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(-c2ccc(NC(=O)c3cscn3)cc2)cc1C1=C(C2CCC(C)CC2)CN(C/C(N)=N/c2nc(C)cc(C)n2)CC1
• InChI: InChI=1S/C36H41N7O3S2/c1-21-5-7-24(8-6-21)29-17-43(18-32(37)42-36-39-22(2)15-23(3)40-36)14-13-27(29)28-16-31(48-33(28)35(45)46-4)25-9-11-26(12-10-25)41-34(44)30-19-47-20-38-30/h9-12,15-16,19-21,24H,5-8,13-14,17-18H2,1-4H3,(H,41,44)(H2,37,39,40,42)
• InChIKey: OOGTZFYYNCJEDJ-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 135.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.90
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?

The IUPAC name of methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate (CID 144601591) is methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccc(NC(=O)c3cscn3)cc2)cc1C1=C(C2CCC(C)CC2)CN(C/C(N)=N/c2nc(C)cc(C)n2)CC1.

What is the InChIKey of methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?

The InChIKey is OOGTZFYYNCJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O3S2/c1-21-5-7-24(8-6-21)29-17-43(18-32(37)42-36-39-22(2)15-23(3)40-36)14-13-27(29)28-16-31(48-33(28)35(45)46-4)25-9-11-26(12-10-25)41-34(44)30-19-47-20-38-30/h9-12,15-16,19-21,24H,5-8,13-14,17-18H2,1-4H3,(H,41,44)(H2,37,39,40,42).

What are the key properties of methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate?

methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate has a molecular weight of 683.90 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(2Z)-2-amino-2-(4,6-dimethylpyrimidin-2-yl)iminoethyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 144601591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).