3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid

C39H37Cl2N15O3 — CID 158667908

About 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid

3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 158667908) has the molecular formula C39H37Cl2N15O3 and a molecular weight of 834.73 g/mol. Its IUPAC name is 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
• PubChem CID: 158667908
• Molecular Formula: C39H37Cl2N15O3
• Molecular Weight: 834.73 g/mol
• Exact Mass: 833.26
• IUPAC Name: 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid
• SMILES: NCc1nccc(Cl)n1.O=C(CCc1nccc(Cl)n1)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1
• InChI: InChI=1S/C20H18ClN7O.C14H13N5O2.C5H6ClN3/c21-18-7-8-22-19(24-18)5-4-17(29)16-12-28(26-25-16)11-15-10-27-9-14(13-1-2-13)3-6-20(27)23-15;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11;6-4-1-2-8-5(3-7)9-4/h3,6-10,12-13H,1-2,4-5,11H2;3-6,8-9H,1-2,7H2,(H,20,21);1-2H,3,7H2
• InChIKey: IDOWSAHSVZNREK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 227.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The IUPAC name of 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid (CID 158667908) is 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid.

What is the SMILES notation for 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The canonical SMILES for 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid is NCc1nccc(Cl)n1.O=C(CCc1nccc(Cl)n1)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.O=C(O)c1cn(Cc2cn3cc(C4CC4)ccc3n2)nn1.

What is the InChIKey of 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

The InChIKey is IDOWSAHSVZNREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O.C14H13N5O2.C5H6ClN3/c21-18-7-8-22-19(24-18)5-4-17(29)16-12-28(26-25-16)11-15-10-27-9-14(13-1-2-13)3-6-20(27)23-15;20-14(21)12-8-19(17-16-12)7-11-6-18-5-10(9-1-2-9)3-4-13(18)15-11;6-4-1-2-8-5(3-7)9-4/h3,6-10,12-13H,1-2,4-5,11H2;3-6,8-9H,1-2,7H2,(H,20,21);1-2H,3,7H2.

What are the key properties of 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid?

3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 834.73 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloropyrimidin-2-yl)-1-[1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazol-4-yl]propan-1-one;(4-chloropyrimidin-2-yl)methanamine;1-[(6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 158667908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).