1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide

C106H137N31O16 — CID 160557807

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 160557807) has the molecular formula C106H137N31O16 and a molecular weight of 2101.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
• PubChem CID: 160557807
• Molecular Formula: C106H137N31O16
• Molecular Weight: 2101.46 g/mol
• Exact Mass: 2100.09
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide
• SMILES: CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCN(CCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCN(CCNCc2ccc3c(c2)OCO3)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCNC1c1cc(C)nc(-n2ccnc2)n1
• InChI: InChI=1S/C29H37N7O5.C24H29N7O3.C20H27N5O4.C19H26N6O3.C14H18N6O/c1-19-14-22(33-27(32-19)36-11-9-31-17-36)25-21(26(37)30-5)8-10-34(25)12-13-35(28(38)41-29(2,3)4)16-20-6-7-23-24(15-20)40-18-39-23;1-16-11-19(29-24(28-16)31-10-7-27-14-31)22-18(23(32)25-2)5-8-30(22)9-6-26-13-17-3-4-20-21(12-17)34-15-33-20;1-6-28-17(26)14-7-9-25(19(27)29-20(3,4)5)16(14)15-11-13(2)22-18(23-15)24-10-8-21-12-24;1-12-10-14(23-17(22-12)24-9-7-21-11-24)15-13(16(26)20-5)6-8-25(15)18(27)28-19(2,3)4;1-9-7-11(12-10(3-4-17-12)13(21)15-2)19-14(18-9)20-6-5-16-8-20/h6-7,9,11,14-15,17,21,25H,8,10,12-13,16,18H2,1-5H3,(H,30,37);3-4,7,10-12,14,18,22,26H,5-6,8-9,13,15H2,1-2H3,(H,25,32);8,10-12,14,16H,6-7,9H2,1-5H3;7,9-11,13,15H,6,8H2,1-5H3,(H,20,26);5-8,10,12,17H,3-4H2,1-2H3,(H,15,21)
• InChIKey: QYXMJZRRKYAYEP-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 516.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.46
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide (CID 160557807) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide is CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCN(CCN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCN(CCNCc2ccc3c(c2)OCO3)C1c1cc(C)nc(-n2ccnc2)n1.CNC(=O)C1CCNC1c1cc(C)nc(-n2ccnc2)n1.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide?

The InChIKey is QYXMJZRRKYAYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O5.C24H29N7O3.C20H27N5O4.C19H26N6O3.C14H18N6O/c1-19-14-22(33-27(32-19)36-11-9-31-17-36)25-21(26(37)30-5)8-10-34(25)12-13-35(28(38)41-29(2,3)4)16-20-6-7-23-24(15-20)40-18-39-23;1-16-11-19(29-24(28-16)31-10-7-27-14-31)22-18(23(32)25-2)5-8-30(22)9-6-26-13-17-3-4-20-21(12-17)34-15-33-20;1-6-28-17(26)14-7-9-25(19(27)29-20(3,4)5)16(14)15-11-13(2)22-18(23-15)24-10-8-21-12-24;1-12-10-14(23-17(22-12)24-9-7-21-11-24)15-13(16(26)20-5)6-8-25(15)18(27)28-19(2,3)4;1-9-7-11(12-10(3-4-17-12)13(21)15-2)19-14(18-9)20-6-5-16-8-20/h6-7,9,11,14-15,17,21,25H,8,10,12-13,16,18H2,1-5H3,(H,30,37);3-4,7,10-12,14,18,22,26H,5-6,8-9,13,15H2,1-2H3,(H,25,32);8,10-12,14,16H,6-7,9H2,1-5H3;7,9-11,13,15H,6,8H2,1-5H3,(H,20,26);5-8,10,12,17H,3-4H2,1-2H3,(H,15,21).

What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide?

1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 2101.46 g/mol, XLogP of 10.06, 26 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]-2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide;tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate;1-O-tert-butyl 3-O-ethyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-1,3-dicarboxylate;tert-butyl 2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-(methylcarbamoyl)pyrrolidine-1-carboxylate;2-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 160557807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).