1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea

C110H125N39O10 — CID 157344173

About 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea

1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea (PubChem CID 157344173) has the molecular formula C110H125N39O10 and a molecular weight of 2153.47 g/mol. Its IUPAC name is 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea
• PubChem CID: 157344173
• Molecular Formula: C110H125N39O10
• Molecular Weight: 2153.47 g/mol
• Exact Mass: 2152.05
• IUPAC Name: 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N4CCCC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc4c(c3)C(=O)N(C)CCN4C)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N4CCCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N[C@@H](C)c4ccccc4)c3)cc2[nH]1
• InChI: InChI=1S/C31H34N10O3.C27H33N11O2.C27H32N10O3.C25H26N8O2/c1-4-44-31(43)38-30-36-25-15-22(41-17-26(34-19-41)29(42)35-20(2)21-8-6-5-7-9-21)14-23(28(25)37-30)24-16-27(33-18-32-24)40-12-10-39(3)11-13-40;1-3-28-27(40)34-26-32-21-13-18(38-15-22(31-17-38)25(39)37-6-4-5-7-37)12-19(24(21)33-26)20-14-23(30-16-29-20)36-10-8-35(2)9-11-36;1-3-40-27(39)33-26-31-21-13-18(37-15-22(30-17-37)25(38)36-6-4-5-7-36)12-19(24(21)32-26)20-14-23(29-16-28-20)35-10-8-34(2)9-11-35;1-4-26-25(35)31-24-29-19-14-16(13-18(21(19)30-24)22-27-8-5-9-28-22)15-6-7-20-17(12-15)23(34)33(3)11-10-32(20)2/h5-9,14-20H,4,10-13H2,1-3H3,(H,35,42)(H2,36,37,38,43);12-17H,3-11H2,1-2H3,(H3,28,32,33,34,40);12-17H,3-11H2,1-2H3,(H2,31,32,33,39);5-9,12-14H,4,10-11H2,1-3H3,(H3,26,29,30,31,35)/t20-;;;/m0.../s1
• InChIKey: BGTINRWGEMWASD-MLQCRBJCSA-N
• XLogP: 12.46
• TPSA: 542.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.47
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea (CID 157344173) is 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N4CCCC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc4c(c3)C(=O)N(C)CCN4C)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N4CCCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-n3cnc(C(=O)N[C@@H](C)c4ccccc4)c3)cc2[nH]1.

What is the InChIKey of 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea?

The InChIKey is BGTINRWGEMWASD-MLQCRBJCSA-N. The full InChI is InChI=1S/C31H34N10O3.C27H33N11O2.C27H32N10O3.C25H26N8O2/c1-4-44-31(43)38-30-36-25-15-22(41-17-26(34-19-41)29(42)35-20(2)21-8-6-5-7-9-21)14-23(28(25)37-30)24-16-27(33-18-32-24)40-12-10-39(3)11-13-40;1-3-28-27(40)34-26-32-21-13-18(38-15-22(31-17-38)25(39)37-6-4-5-7-37)12-19(24(21)33-26)20-14-23(30-16-29-20)36-10-8-35(2)9-11-36;1-3-40-27(39)33-26-31-21-13-18(37-15-22(30-17-37)25(38)36-6-4-5-7-36)12-19(24(21)32-26)20-14-23(29-16-28-20)35-10-8-34(2)9-11-35;1-4-26-25(35)31-24-29-19-14-16(13-18(21(19)30-24)22-27-8-5-9-28-22)15-6-7-20-17(12-15)23(34)33(3)11-10-32(20)2/h5-9,14-20H,4,10-13H2,1-3H3,(H,35,42)(H2,36,37,38,43);12-17H,3-11H2,1-2H3,(H3,28,32,33,34,40);12-17H,3-11H2,1-2H3,(H2,31,32,33,39);5-9,12-14H,4,10-11H2,1-3H3,(H3,26,29,30,31,35)/t20-;;;/m0.../s1.

What are the key properties of 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea?

1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea has a molecular weight of 2153.47 g/mol, XLogP of 12.46, 24 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(1,4-dimethyl-5-oxo-2,3-dihydro-1,4-benzodiazepin-7-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 157344173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).