ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

C100H105N31O11 — CID 157079467

IUPACethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncc(CN4CCOCC4)o3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1
InChIInChI=1S/C29H29N9O3.C24H26N8O2.C24H25N7O3.C23H25N7O3/c1-2-41-29(40)35-28-33-23-16-21(15-22(25(23)34-28)26-30-9-6-10-31-26)38-18-24(32-19-38)27(39)37-13-11-36(12-14-37)17-20-7-4-3-5-8-20;1-2-25-24(33)31-23-29-20-13-17(12-19(21(20)30-23)22-26-6-3-7-27-22)16-4-5-18(28-14-16)15-32-8-10-34-11-9-32;1-2-34-24(32)30-23-28-20-13-17(12-19(21(20)29-23)22-25-6-3-7-26-22)16-4-5-18(27-14-16)15-31-8-10-33-11-9-31;1-2-25-23(31)29-22-27-19-11-16(15-4-3-5-24-12-15)10-18(20(19)28-22)21-26-13-17(33-21)14-30-6-8-32-9-7-30/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,33,34,35,40);3-7,12-14H,2,8-11,15H2,1H3,(H3,25,29,30,31,33);3-7,12-14H,2,8-11,15H2,1H3,(H2,28,29,30,32);3-5,10-13H,2,6-9,14H2,1H3,(H3,25,27,28,29,31)
InChIKeyADJAAXWVCOAPPF-UHFFFAOYSA-N
MW1917.15 g/mol
LogP13.52
Rot. Bonds25

About ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 157079467) has the molecular formula C100H105N31O11 and a molecular weight of 1917.15 g/mol. Its IUPAC name is ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Nameethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID157079467
Molecular FormulaC100H105N31O11
Molecular Weight1917.15 g/mol
Exact Mass1915.86
IUPAC Nameethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncc(CN4CCOCC4)o3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1
InChIInChI=1S/C29H29N9O3.C24H26N8O2.C24H25N7O3.C23H25N7O3/c1-2-41-29(40)35-28-33-23-16-21(15-22(25(23)34-28)26-30-9-6-10-31-26)38-18-24(32-19-38)27(39)37-13-11-36(12-14-37)17-20-7-4-3-5-8-20;1-2-25-24(33)31-23-29-20-13-17(12-19(21(20)30-23)22-26-6-3-7-27-22)16-4-5-18(28-14-16)15-32-8-10-34-11-9-32;1-2-34-24(32)30-23-28-20-13-17(12-19(21(20)29-23)22-25-6-3-7-26-22)16-4-5-18(27-14-16)15-31-8-10-33-11-9-31;1-2-25-23(31)29-22-27-19-11-16(15-4-3-5-24-12-15)10-18(20(19)28-22)21-26-13-17(33-21)14-30-6-8-32-9-7-30/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,33,34,35,40);3-7,12-14H,2,8-11,15H2,1H3,(H3,25,29,30,31,33);3-7,12-14H,2,8-11,15H2,1H3,(H2,28,29,30,32);3-5,10-13H,2,6-9,14H2,1H3,(H3,25,27,28,29,31)
InChIKeyADJAAXWVCOAPPF-UHFFFAOYSA-N
XLogP13.52
TPSA494.46 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds25
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001917.15
LogP ≤ 513.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Analyze ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (CID 157079467) is ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncc(CN4CCOCC4)o3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is ADJAAXWVCOAPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3.C24H26N8O2.C24H25N7O3.C23H25N7O3/c1-2-41-29(40)35-28-33-23-16-21(15-22(25(23)34-28)26-30-9-6-10-31-26)38-18-24(32-19-38)27(39)37-13-11-36(12-14-37)17-20-7-4-3-5-8-20;1-2-25-24(33)31-23-29-20-13-17(12-19(21(20)30-23)22-26-6-3-7-27-22)16-4-5-18(28-14-16)15-32-8-10-34-11-9-32;1-2-34-24(32)30-23-28-20-13-17(12-19(21(20)29-23)22-25-6-3-7-26-22)16-4-5-18(27-14-16)15-31-8-10-33-11-9-31;1-2-25-23(31)29-22-27-19-11-16(15-4-3-5-24-12-15)10-18(20(19)28-22)21-26-13-17(33-21)14-30-6-8-32-9-7-30/h3-10,15-16,18-19H,2,11-14,17H2,1H3,(H2,33,34,35,40);3-7,12-14H,2,8-11,15H2,1H3,(H3,25,29,30,31,33);3-7,12-14H,2,8-11,15H2,1H3,(H2,28,29,30,32);3-5,10-13H,2,6-9,14H2,1H3,(H3,25,27,28,29,31).
What are the key properties of ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1917.15 g/mol, XLogP of 13.52, 25 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 157079467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).