ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)

C88H92N32O9 — CID 159743695

IUPACethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(CCNC(C)=O)c3)cc2[nH]1
InChIInChI=1S/2C24H26N8O2.C21H22N8O3.C19H18N8O2/c2*1-3-34-24(33)30-23-28-20-12-17(16-5-4-6-25-14-16)11-18(22(20)29-23)19-13-21(27-15-26-19)32-9-7-31(2)8-10-32;1-3-32-21(31)28-20-26-17-10-15(29-11-14(25-12-29)5-8-22-13(2)30)9-16(18(17)27-20)19-23-6-4-7-24-19;1-3-20-18(28)27-17-25-14-8-11(12-9-23-19(29-2)24-10-12)7-13(15(14)26-17)16-21-5-4-6-22-16/h2*4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4,6-7,9-12H,3,5,8H2,1-2H3,(H,22,30)(H2,26,27,28,31);4-10H,3H2,1-2H3,(H3,20,25,26,27,28)
InChIKeyNCTYXLNCYDFYQY-UHFFFAOYSA-N
MW1741.92 g/mol
LogP11.88
Rot. Bonds22

About ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)

ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) (PubChem CID 159743695) has the molecular formula C88H92N32O9 and a molecular weight of 1741.92 g/mol. Its IUPAC name is ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate).

Molecular Properties

Compound Nameethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)
PubChem CID159743695
Molecular FormulaC88H92N32O9
Molecular Weight1741.92 g/mol
Exact Mass1740.77
IUPAC Nameethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)
SMILESCCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(CCNC(C)=O)c3)cc2[nH]1
InChIInChI=1S/2C24H26N8O2.C21H22N8O3.C19H18N8O2/c2*1-3-34-24(33)30-23-28-20-12-17(16-5-4-6-25-14-16)11-18(22(20)29-23)19-13-21(27-15-26-19)32-9-7-31(2)8-10-32;1-3-32-21(31)28-20-26-17-10-15(29-11-14(25-12-29)5-8-22-13(2)30)9-16(18(17)27-20)19-23-6-4-7-24-19;1-3-20-18(28)27-17-25-14-8-11(12-9-23-19(29-2)24-10-12)7-13(15(14)26-17)16-21-5-4-6-22-16/h2*4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4,6-7,9-12H,3,5,8H2,1-2H3,(H,22,30)(H2,26,27,28,31);4-10H,3H2,1-2H3,(H3,20,25,26,27,28)
InChIKeyNCTYXLNCYDFYQY-UHFFFAOYSA-N
XLogP11.88
TPSA494.63 Ų
H-Bond Donors10
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001741.92
LogP ≤ 511.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) with MolForge

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Related Compounds

methyl N-[(1S)-1-[[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]quinolin-6-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]amino]-2-methylpropyl]carbamate
CID 155532818
3,6-bis[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]-9-[4-(4-methylpiperazin-1-yl)butyl]carbazole
CID 137100819
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58031943
methyl N-[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032040
methyl N-[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(2-piperidin-1-ylpyrimidin-5-yl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032088
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58032105
methyl N-[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-(2-fluoro-4-pyridinyl)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58226635
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87082644
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87082865
[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 87082934
[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 88868172
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-1-yl)phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 88868196

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
The IUPAC name of ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) (CID 159743695) is ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate).
What is the SMILES notation for ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
The canonical SMILES for ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) is CCNC(=O)Nc1nc2c(-c3ncccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(CCNC(C)=O)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
The InChIKey is NCTYXLNCYDFYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N8O2.C21H22N8O3.C19H18N8O2/c2*1-3-34-24(33)30-23-28-20-12-17(16-5-4-6-25-14-16)11-18(22(20)29-23)19-13-21(27-15-26-19)32-9-7-31(2)8-10-32;1-3-32-21(31)28-20-26-17-10-15(29-11-14(25-12-29)5-8-22-13(2)30)9-16(18(17)27-20)19-23-6-4-7-24-19;1-3-20-18(28)27-17-25-14-8-11(12-9-23-19(29-2)24-10-12)7-13(15(14)26-17)16-21-5-4-6-22-16/h2*4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4,6-7,9-12H,3,5,8H2,1-2H3,(H,22,30)(H2,26,27,28,31);4-10H,3H2,1-2H3,(H3,20,25,26,27,28).
What are the key properties of ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate)?
ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) has a molecular weight of 1741.92 g/mol, XLogP of 11.88, 22 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(2-acetamidoethyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;bis(ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate) is sourced from PubChem (CID 159743695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).