1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate

C56H54FN23O6 — CID 160548054

IUPAC1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cnc(N)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cnc(N)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C20H20N8O2.C19H18N6O3.C17H16FN9O/c1-3-22-20(29)28-19-26-15-8-11(12-9-23-18(21)24-10-12)7-13(17(15)27-19)14-5-4-6-16(25-14)30-2;1-3-28-19(27)23-18-21-14-9-13(12-5-8-24(2)16(26)11-12)10-15(17(14)22-18)25-7-4-6-20-25;1-2-20-17(28)26-16-24-11-6-10(9-7-21-15(19)22-8-9)12(18)14(13(11)25-16)27-5-3-4-23-27/h4-10H,3H2,1-2H3,(H2,21,23,24)(H3,22,26,27,28,29);4-11H,3H2,1-2H3,(H2,21,22,23,27);3-8H,2H2,1H3,(H2,19,21,22)(H3,20,24,25,26,28)
InChIKeyQXRPZXJZMMVWCN-UHFFFAOYSA-N
MW1164.20 g/mol
LogP7.57
Rot. Bonds13

About 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate

1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 160548054) has the molecular formula C56H54FN23O6 and a molecular weight of 1164.20 g/mol. Its IUPAC name is 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID160548054
Molecular FormulaC56H54FN23O6
Molecular Weight1164.20 g/mol
Exact Mass1163.46
IUPAC Name1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cnc(N)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cnc(N)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C20H20N8O2.C19H18N6O3.C17H16FN9O/c1-3-22-20(29)28-19-26-15-8-11(12-9-23-18(21)24-10-12)7-13(17(15)27-19)14-5-4-6-16(25-14)30-2;1-3-28-19(27)23-18-21-14-9-13(12-5-8-24(2)16(26)11-12)10-15(17(14)22-18)25-7-4-6-20-25;1-2-20-17(28)26-16-24-11-6-10(9-7-21-15(19)22-8-9)12(18)14(13(11)25-16)27-5-3-4-23-27/h4-10H,3H2,1-2H3,(H2,21,23,24)(H3,22,26,27,28,29);4-11H,3H2,1-2H3,(H2,21,22,23,27);3-8H,2H2,1H3,(H2,19,21,22)(H3,20,24,25,26,28)
InChIKeyQXRPZXJZMMVWCN-UHFFFAOYSA-N
XLogP7.57
TPSA389.99 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001164.20
LogP ≤ 57.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

Analyze 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[6-(4-methoxy-3-phenylmethoxyphenyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 157723942
(E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide;N-[3-(1-methylpyrazol-4-yl)-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 161124034
1-[6-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
CID 161131110
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
CID 162130756
1-[6-(6-ethoxy-3-pyridinyl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 71488170
tert-butyl N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
CID 136414326
2-methylpropyl N-[[5-[3-(4-acetamido-1H-benzimidazol-2-yl)-1-[(4-methoxyphenyl)methyl]indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
CID 136414327
tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
CID 137308050
ethyl N-[6-[1-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[(1S)-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 157053774
1-ethyl-3-[6-(1-ethyl-2-methyl-6-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(2-methyl-1,3-thiazol-4-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-(4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)carbamate
CID 157331620
1-[4-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
CID 157334641
N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[[1-[3-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methylamino]acetyl]-propylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[3-[5-[5-(4-methylpiperazin-1-yl)-3H-indol-2-yl]-3H-indol-2-yl]phenoxy]butanamide
CID 157378278

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate (CID 160548054) is 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate is CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cnc(N)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cnc(N)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is QXRPZXJZMMVWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2.C19H18N6O3.C17H16FN9O/c1-3-22-20(29)28-19-26-15-8-11(12-9-23-18(21)24-10-12)7-13(17(15)27-19)14-5-4-6-16(25-14)30-2;1-3-28-19(27)23-18-21-14-9-13(12-5-8-24(2)16(26)11-12)10-15(17(14)22-18)25-7-4-6-20-25;1-2-20-17(28)26-16-24-11-6-10(9-7-21-15(19)22-8-9)12(18)14(13(11)25-16)27-5-3-4-23-27/h4-10H,3H2,1-2H3,(H2,21,23,24)(H3,22,26,27,28,29);4-11H,3H2,1-2H3,(H2,21,22,23,27);3-8H,2H2,1H3,(H2,19,21,22)(H3,20,24,25,26,28).
What are the key properties of 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate?
1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 1164.20 g/mol, XLogP of 7.57, 13 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-aminopyrimidin-5-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(2-aminopyrimidin-5-yl)-4-(6-methoxy-2-pyridinyl)-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 160548054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).