benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

C109H116N28O12 — CID 162098020

About benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 162098020) has the molecular formula C109H116N28O12 and a molecular weight of 2010.31 g/mol. Its IUPAC name is benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 162098020
• Molecular Formula: C109H116N28O12
• Molecular Weight: 2010.31 g/mol
• Exact Mass: 2008.93
• IUPAC Name: benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
• SMILES: CCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(CC(=O)O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(CN4CCOCC4)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(C(C)C)C(=O)C4)nc3)cc2[nH]1
• InChI: InChI=1S/C32H33N7O3.C27H30N8O3.C25H27N7O3.C25H26N6O3/c1-4-34-32(41)38-31-36-28-16-24(15-26(30(28)37-31)27-13-22(10-11-35-27)19-39(2)3)25-12-23(17-33-18-25)14-29(40)42-20-21-8-6-5-7-9-21;1-4-38-27(37)33-26-31-22-13-19(12-21(24(22)32-26)25-28-8-5-9-29-25)18-6-7-20(30-14-18)15-34-10-11-35(17(2)3)23(36)16-34;1-4-27-25(35)31-24-29-21-11-17(18-7-16(9-22(33)34)12-26-13-18)10-19(23(21)30-24)20-8-15(5-6-28-20)14-32(2)3;1-2-34-25(32)30-24-28-22-14-19(18-4-3-6-26-15-18)13-20(23(22)29-24)21-12-17(5-7-27-21)16-31-8-10-33-11-9-31/h5-13,15-18H,4,14,19-20H2,1-3H3,(H3,34,36,37,38,41);5-9,12-14,17H,4,10-11,15-16H2,1-3H3,(H2,31,32,33,37);5-8,10-13H,4,9,14H2,1-3H3,(H,33,34)(H3,27,29,30,31,35);3-7,12-15H,2,8-11,16H2,1H3,(H2,28,29,30,32)
• InChIKey: ZEMWAUOQCYRQTE-UHFFFAOYSA-N
• XLogP: 16.48
• TPSA: 495.75 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.31
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 162098020) is benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is CCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(CC(=O)O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(CN4CCOCC4)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(C(C)C)C(=O)C4)nc3)cc2[nH]1.

What is the InChIKey of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

The InChIKey is ZEMWAUOQCYRQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O3.C27H30N8O3.C25H27N7O3.C25H26N6O3/c1-4-34-32(41)38-31-36-28-16-24(15-26(30(28)37-31)27-13-22(10-11-35-27)19-39(2)3)25-12-23(17-33-18-25)14-29(40)42-20-21-8-6-5-7-9-21;1-4-38-27(37)33-26-31-22-13-19(12-21(24(22)32-26)25-28-8-5-9-29-25)18-6-7-20(30-14-18)15-34-10-11-35(17(2)3)23(36)16-34;1-4-27-25(35)31-24-29-21-11-17(18-7-16(9-22(33)34)12-26-13-18)10-19(23(21)30-24)20-8-15(5-6-28-20)14-32(2)3;1-2-34-25(32)30-24-28-22-14-19(18-4-3-6-26-15-18)13-20(23(22)29-24)21-12-17(5-7-27-21)16-31-8-10-33-11-9-31/h5-13,15-18H,4,14,19-20H2,1-3H3,(H3,34,36,37,38,41);5-9,12-14,17H,4,10-11,15-16H2,1-3H3,(H2,31,32,33,37);5-8,10-13H,4,9,14H2,1-3H3,(H,33,34)(H3,27,29,30,31,35);3-7,12-15H,2,8-11,16H2,1H3,(H2,28,29,30,32).

What are the key properties of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?

benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 2010.31 g/mol, XLogP of 16.48, 31 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid;ethyl N-[4-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 162098020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).