7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol

C69H91ClN22O7 — CID 158917800

About 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol

7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol (PubChem CID 158917800) has the molecular formula C69H91ClN22O7 and a molecular weight of 1376.09 g/mol. Its IUPAC name is 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol.

Molecular Properties

• Compound Name: 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol
• PubChem CID: 158917800
• Molecular Formula: C69H91ClN22O7
• Molecular Weight: 1376.09 g/mol
• Exact Mass: 1374.71
• IUPAC Name: 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol
• SMILES: CC(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CN(Cc5ccccc5)CC4C)nn23)CC1.CC(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CN(Cc5ncccn5)CC4C)nn23)CC1.CC(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CNCC4C)nn23)CC1.CO.ClCc1ncccn1
• InChI: InChI=1S/C24H30N6O2.C22H28N8O2.C17H24N6O2.C5H5ClN2.CH4O/c1-16-13-28(14-18-6-4-3-5-7-18)15-20(16)22-26-24(32)21-12-25-23(30(21)27-22)19-8-10-29(11-9-19)17(2)31;1-14-11-28(13-19-23-6-3-7-24-19)12-17(14)20-26-22(32)18-10-25-21(30(18)27-20)16-4-8-29(9-5-16)15(2)31;1-10-7-18-8-13(10)15-20-17(25)14-9-19-16(23(14)21-15)12-3-5-22(6-4-12)11(2)24;6-4-5-7-2-1-3-8-5;1-2/h3-7,12,16,19-20H,8-11,13-15H2,1-2H3,(H,26,27,32);3,6-7,10,14,16-17H,4-5,8-9,11-13H2,1-2H3,(H,26,27,32);9-10,12-13,18H,3-8H2,1-2H3,(H,20,21,25);1-3H,4H2;2H,1H3
• InChIKey: JHLJJXZQSRHSBA-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 340.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.09
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol?

The IUPAC name of 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol (CID 158917800) is 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol.

What is the SMILES notation for 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol?

The canonical SMILES for 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol is CC(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CN(Cc5ccccc5)CC4C)nn23)CC1.CC(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CN(Cc5ncccn5)CC4C)nn23)CC1.CC(=O)N1CCC(c2ncc3c(=O)[nH]c(C4CNCC4C)nn23)CC1.CO.ClCc1ncccn1.

What is the InChIKey of 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol?

The InChIKey is JHLJJXZQSRHSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2.C22H28N8O2.C17H24N6O2.C5H5ClN2.CH4O/c1-16-13-28(14-18-6-4-3-5-7-18)15-20(16)22-26-24(32)21-12-25-23(30(21)27-22)19-8-10-29(11-9-19)17(2)31;1-14-11-28(13-19-23-6-3-7-24-19)12-17(14)20-26-22(32)18-10-25-21(30(18)27-20)16-4-8-29(9-5-16)15(2)31;1-10-7-18-8-13(10)15-20-17(25)14-9-19-16(23(14)21-15)12-3-5-22(6-4-12)11(2)24;6-4-5-7-2-1-3-8-5;1-2/h3-7,12,16,19-20H,8-11,13-15H2,1-2H3,(H,26,27,32);3,6-7,10,14,16-17H,4-5,8-9,11-13H2,1-2H3,(H,26,27,32);9-10,12-13,18H,3-8H2,1-2H3,(H,20,21,25);1-3H,4H2;2H,1H3.

What are the key properties of 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol?

7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol has a molecular weight of 1376.09 g/mol, XLogP of 4.84, 11 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-acetylpiperidin-4-yl)-2-(1-benzyl-4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-[4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;7-(1-acetylpiperidin-4-yl)-2-(4-methylpyrrolidin-3-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(chloromethyl)pyrimidine;methanol is sourced from PubChem (CID 158917800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).