methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate

C30H35N7O3S2 — CID 70351861

About methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate

methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate (PubChem CID 70351861) has the molecular formula C30H35N7O3S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate
• PubChem CID: 70351861
• Molecular Formula: C30H35N7O3S2
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.22
• IUPAC Name: methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate
• SMILES: COC(=O)c1sc(NC(=O)c2cscn2)cc1C1=C(C2CCC(C)CC2)CN(Cc2nc3nc(C)cc(C)n3n2)CC1
• InChI: InChI=1S/C30H35N7O3S2/c1-17-5-7-20(8-6-17)23-13-36(14-25-33-30-32-18(2)11-19(3)37(30)35-25)10-9-21(23)22-12-26(42-27(22)29(39)40-4)34-28(38)24-15-41-16-31-24/h11-12,15-17,20H,5-10,13-14H2,1-4H3,(H,34,38)
• InChIKey: KFVHFTWZHXNYPJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 114.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate?

The IUPAC name of methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate (CID 70351861) is methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate?

The canonical SMILES for methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2cscn2)cc1C1=C(C2CCC(C)CC2)CN(Cc2nc3nc(C)cc(C)n3n2)CC1.

What is the InChIKey of methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate?

The InChIKey is KFVHFTWZHXNYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3S2/c1-17-5-7-20(8-6-17)23-13-36(14-25-33-30-32-18(2)11-19(3)37(30)35-25)10-9-21(23)22-12-26(42-27(22)29(39)40-4)34-28(38)24-15-41-16-31-24/h11-12,15-17,20H,5-10,13-14H2,1-4H3,(H,34,38).

What are the key properties of methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate?

methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate has a molecular weight of 605.79 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-5-(4-methylcyclohexyl)-3,6-dihydro-2H-pyridin-4-yl]-5-(1,3-thiazole-4-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 70351861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).