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;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

C76H80N24O8 — CID 158452673

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;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(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1
InChIInChI=1S/C29H29N9O3.C24H26N8O2.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;1-2-25-23(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);3-5,10-13H,2,6-9,14H2,1H3,(H3,25,27,28,29,31)
InChIKeyHEEOTXKZEYNYOC-UHFFFAOYSA-N
MW1457.64 g/mol
LogP10.04
Rot. Bonds19

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;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;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 158452673) has the molecular formula C76H80N24O8 and a molecular weight of 1457.64 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;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;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID158452673
Molecular FormulaC76H80N24O8
Molecular Weight1457.64 g/mol
Exact Mass1456.66
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;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(-n3cnc(C(=O)N4CCN(Cc5ccccc5)CC4)c3)cc2[nH]1
InChIInChI=1S/C29H29N9O3.C24H26N8O2.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;1-2-25-23(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);3-5,10-13H,2,6-9,14H2,1H3,(H3,25,27,28,29,31)
InChIKeyHEEOTXKZEYNYOC-UHFFFAOYSA-N
XLogP10.04
TPSA376.31 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001457.64
LogP ≤ 510.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

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;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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Launch Full Analysis

Related Compounds

US10202370, Example 039
CID 90466513
12-[(4,4-difluoropiperidin-1-yl)methyl]-4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;12-[(4-fluoropiperidin-1-yl)methyl]-4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-11-methyl-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158180516
12-[(4,4-difluoropiperidin-1-yl)methyl]-4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;12-[(4-fluoropiperidin-1-yl)methyl]-4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-12-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(1H-indol-4-yl)-11-methyl-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158885713
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(2-methylpropyl)indol-5-yl]pyrimidine-4-carboxamide;1-[6-(3-methoxy-1H-indol-5-yl)-2-pyridinyl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-[1-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide;2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide;6-[1-(2-methylpropyl)indol-5-yl]pyridine-2-carbaldehyde
CID 160728328
1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 11165634
(2S)-2-(4-methylpiperazin-1-yl)-1-[2-[4-[5-[2-[1-[(2S)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 44814739
methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46892645
methyl N-[(1R)-2-[(2S)-2-[[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-2-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46892646
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[3-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-benzimidazol-4-yl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 46892769
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1,3-oxazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53339080
1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 57566676
methyl N-[(1R)-2-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 58384698

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;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;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (CID 158452673) 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;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;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;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(-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;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is HEEOTXKZEYNYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3.C24H26N8O2.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;1-2-25-23(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);3-5,10-13H,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;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;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1457.64 g/mol, XLogP of 10.04, 19 rotatable bonds, 8 hydrogen bond donors, and 23 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;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 158452673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).