ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

C113H114N26O13 — CID 162202937

IUPACethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccn(C4CCN(C)CC4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N[C@@H](C)c4cccc(OC)c4)c3)cc2[nH]1
InChIInChI=1S/C30H30N6O3.C30H29N5O4.C27H26N8O4.C26H29N7O2/c1-5-31-30(38)35-29-33-26-16-22(15-24(28(26)34-29)25-11-6-7-12-32-25)21-13-18(2)36(27(37)17-21)19(3)20-9-8-10-23(14-20)39-4;1-5-39-30(37)34-29-32-26-16-22(15-24(28(26)33-29)25-11-6-7-12-31-25)21-13-18(2)35(27(36)17-21)19(3)20-9-8-10-23(14-20)38-4;1-4-39-27(37)34-26-32-21-13-18(12-20(23(21)33-26)24-28-9-6-10-29-24)35-14-22(30-15-35)25(36)31-16(2)17-7-5-8-19(11-17)38-3;1-3-27-26(35)31-25-29-22-15-18(14-20(24(22)30-25)21-6-4-5-10-28-21)17-7-13-33(23(34)16-17)19-8-11-32(2)12-9-19/h6-17,19H,5H2,1-4H3,(H3,31,33,34,35,38);6-17,19H,5H2,1-4H3,(H2,32,33,34,37);5-16H,4H2,1-3H3,(H,31,36)(H2,32,33,34,37);4-7,10,13-16,19H,3,8-9,11-12H2,1-2H3,(H3,27,29,30,31,35)/t;;16-;/m..0./s1
InChIKeyZRUZXGGASJSRQE-UPVXFDEVSA-N
MW2044.32 g/mol
LogP19.60
Rot. Bonds27

About ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea

ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 162202937) has the molecular formula C113H114N26O13 and a molecular weight of 2044.32 g/mol. Its IUPAC name is ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Nameethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID162202937
Molecular FormulaC113H114N26O13
Molecular Weight2044.32 g/mol
Exact Mass2042.91
IUPAC Nameethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccn(C4CCN(C)CC4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N[C@@H](C)c4cccc(OC)c4)c3)cc2[nH]1
InChIInChI=1S/C30H30N6O3.C30H29N5O4.C27H26N8O4.C26H29N7O2/c1-5-31-30(38)35-29-33-26-16-22(15-24(28(26)34-29)25-11-6-7-12-32-25)21-13-18(2)36(27(37)17-21)19(3)20-9-8-10-23(14-20)39-4;1-5-39-30(37)34-29-32-26-16-22(15-24(28(26)33-29)25-11-6-7-12-31-25)21-13-18(2)35(27(36)17-21)19(3)20-9-8-10-23(14-20)38-4;1-4-39-27(37)34-26-32-21-13-18(12-20(23(21)33-26)24-28-9-6-10-29-24)35-14-22(30-15-35)25(36)31-16(2)17-7-5-8-19(11-17)38-3;1-3-27-26(35)31-25-29-22-15-18(14-20(24(22)30-25)21-6-4-5-10-28-21)17-7-13-33(23(34)16-17)19-8-11-32(2)12-9-19/h6-17,19H,5H2,1-4H3,(H3,31,33,34,35,38);6-17,19H,5H2,1-4H3,(H2,32,33,34,37);5-16H,4H2,1-3H3,(H,31,36)(H2,32,33,34,37);4-7,10,13-16,19H,3,8-9,11-12H2,1-2H3,(H3,27,29,30,31,35)/t;;16-;/m..0./s1
InChIKeyZRUZXGGASJSRQE-UPVXFDEVSA-N
XLogP19.60
TPSA481.94 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002044.32
LogP ≤ 519.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)prop-2-ynyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 142995979
ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[2-(2-morpholin-4-ylethoxy)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 158002908
ethyl N-[6-[4-(tert-butylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
CID 157389494
N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane
CID 157437647
ethyl N-[6-[2-methyl-1-(2-morpholin-4-ylethyl)-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
CID 160854815
1-ethyl-3-[6-[1-[(4-fluorophenyl)methyl]-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 71232460
1-ethyl-3-[6-(1λ3-iodacyclohexa-1,3,5-trien-3-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 163506723
ethyl N-[6-[6-[(1-oxo-1,4-thiazinan-4-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
CID 160531217
1-ethyl-3-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;methane
CID 158757157
ethyl N-[6-[2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;methane
CID 158487829
1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 16718075
1-ethyl-3-[4-[N-ethyl-C-[(Z)-prop-1-enyl]carbonimidoyl]-6-[1-[(3-methoxyphenyl)methyl]-2-methyl-6-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 142995910

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea (CID 162202937) is ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3ccn(C4CCN(C)CC4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cc(C)n(C(C)c4cccc(OC)c4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)N[C@@H](C)c4cccc(OC)c4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is ZRUZXGGASJSRQE-UPVXFDEVSA-N. The full InChI is InChI=1S/C30H30N6O3.C30H29N5O4.C27H26N8O4.C26H29N7O2/c1-5-31-30(38)35-29-33-26-16-22(15-24(28(26)34-29)25-11-6-7-12-32-25)21-13-18(2)36(27(37)17-21)19(3)20-9-8-10-23(14-20)39-4;1-5-39-30(37)34-29-32-26-16-22(15-24(28(26)33-29)25-11-6-7-12-31-25)21-13-18(2)35(27(36)17-21)19(3)20-9-8-10-23(14-20)38-4;1-4-39-27(37)34-26-32-21-13-18(12-20(23(21)33-26)24-28-9-6-10-29-24)35-14-22(30-15-35)25(36)31-16(2)17-7-5-8-19(11-17)38-3;1-3-27-26(35)31-25-29-22-15-18(14-20(24(22)30-25)21-6-4-5-10-28-21)17-7-13-33(23(34)16-17)19-8-11-32(2)12-9-19/h6-17,19H,5H2,1-4H3,(H3,31,33,34,35,38);6-17,19H,5H2,1-4H3,(H2,32,33,34,37);5-16H,4H2,1-3H3,(H,31,36)(H2,32,33,34,37);4-7,10,13-16,19H,3,8-9,11-12H2,1-2H3,(H3,27,29,30,31,35)/t;;16-;/m..0./s1.
What are the key properties of ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea?
ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 2044.32 g/mol, XLogP of 19.60, 27 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 162202937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).