1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

C98H104N28O9 — CID 157396315

IUPAC1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc4c(c3)C(=O)N(C)CCN4C)cc2[nH]1
InChIInChI=1S/C27H30N8O3.C25H25N7O3.C23H25N7O.C23H24N6O2/c1-2-29-27(37)34-26-32-23-15-18(14-21(24(23)33-26)22-5-3-4-6-30-22)19-13-20(17-28-16-19)25(36)31-7-8-35-9-11-38-12-10-35;1-4-35-25(34)30-24-28-19-14-16(13-18(21(19)29-24)22-26-8-5-9-27-22)15-6-7-20-17(12-15)23(33)32(3)11-10-31(20)2;1-4-25-23(31)29-22-27-20-12-17(16-6-5-8-24-13-16)11-18(21(20)28-22)19-10-15(7-9-26-19)14-30(2)3;1-4-31-23(30)28-22-26-20-12-17(16-6-5-8-24-13-16)11-18(21(20)27-22)19-10-15(7-9-25-19)14-29(2)3/h3-6,13-17H,2,7-12H2,1H3,(H,31,36)(H3,29,32,33,34,37);5-9,12-14H,4,10-11H2,1-3H3,(H2,28,29,30,34);5-13H,4,14H2,1-3H3,(H3,25,27,28,29,31);5-13H,4,14H2,1-3H3,(H2,26,27,28,30)
InChIKeyBMPMVCXJGPQQQY-UHFFFAOYSA-N
MW1818.10 g/mol
LogP14.87
Rot. Bonds24

About 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 157396315) has the molecular formula C98H104N28O9 and a molecular weight of 1818.10 g/mol. Its IUPAC name is 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID157396315
Molecular FormulaC98H104N28O9
Molecular Weight1818.10 g/mol
Exact Mass1816.85
IUPAC Name1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc4c(c3)C(=O)N(C)CCN4C)cc2[nH]1
InChIInChI=1S/C27H30N8O3.C25H25N7O3.C23H25N7O.C23H24N6O2/c1-2-29-27(37)34-26-32-23-15-18(14-21(24(23)33-26)22-5-3-4-6-30-22)19-13-20(17-28-16-19)25(36)31-7-8-35-9-11-38-12-10-35;1-4-35-25(34)30-24-28-19-14-16(13-18(21(19)29-24)22-26-8-5-9-27-22)15-6-7-20-17(12-15)23(33)32(3)11-10-31(20)2;1-4-25-23(31)29-22-27-20-12-17(16-6-5-8-24-13-16)11-18(21(20)28-22)19-10-15(7-9-26-19)14-30(2)3;1-4-31-23(30)28-22-26-20-12-17(16-6-5-8-24-13-16)11-18(21(20)27-22)19-10-15(7-9-25-19)14-29(2)3/h3-6,13-17H,2,7-12H2,1H3,(H,31,36)(H3,29,32,33,34,37);5-9,12-14H,4,10-11H2,1-3H3,(H2,28,29,30,34);5-13H,4,14H2,1-3H3,(H3,25,27,28,29,31);5-13H,4,14H2,1-3H3,(H2,26,27,28,30)
InChIKeyBMPMVCXJGPQQQY-UHFFFAOYSA-N
XLogP14.87
TPSA448.36 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds24
Heavy Atoms135
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001818.10
LogP ≤ 514.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Analyze 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 157396315) is 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is CCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc4c(c3)C(=O)N(C)CCN4C)cc2[nH]1.
What is the InChIKey of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is BMPMVCXJGPQQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3.C25H25N7O3.C23H25N7O.C23H24N6O2/c1-2-29-27(37)34-26-32-23-15-18(14-21(24(23)33-26)22-5-3-4-6-30-22)19-13-20(17-28-16-19)25(36)31-7-8-35-9-11-38-12-10-35;1-4-35-25(34)30-24-28-19-14-16(13-18(21(19)29-24)22-26-8-5-9-27-22)15-6-7-20-17(12-15)23(33)32(3)11-10-31(20)2;1-4-25-23(31)29-22-27-20-12-17(16-6-5-8-24-13-16)11-18(21(20)28-22)19-10-15(7-9-26-19)14-30(2)3;1-4-31-23(30)28-22-26-20-12-17(16-6-5-8-24-13-16)11-18(21(20)27-22)19-10-15(7-9-25-19)14-29(2)3/h3-6,13-17H,2,7-12H2,1H3,(H,31,36)(H3,29,32,33,34,37);5-9,12-14H,4,10-11H2,1-3H3,(H2,28,29,30,34);5-13H,4,14H2,1-3H3,(H3,25,27,28,29,31);5-13H,4,14H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 1818.10 g/mol, XLogP of 14.87, 24 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;ethyl N-[4-[4-[(dimethylamino)methyl]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 157396315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).