1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate

C94H101N33O8 — CID 157237245

IUPAC1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.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(-c3ncccn3)cc(-c3ccc(CN4CCN(C(C)C)C(=O)C4)nc3)cc2[nH]1
InChIInChI=1S/C27H30N8O3.C24H27N9O.C24H26N8O2.C19H18N8O2/c1-4-38-27(37)33-26-31-22-13-19(12-21(24(22)32-26)25-28-8-5-9-29-25)18-6-7-20(30-14-18)15-34-10-11-35(17(2)3)23(36)16-34;1-3-26-24(34)31-23-29-20-12-17(16-5-4-6-25-14-16)11-18(22(20)30-23)19-13-21(28-15-27-19)33-9-7-32(2)8-10-33;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;1-3-20-18(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/h5-9,12-14,17H,4,10-11,15-16H2,1-3H3,(H2,31,32,33,37);4-6,11-15H,3,7-10H2,1-2H3,(H3,26,29,30,31,34);4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4-10H,3H2,1-2H3,(H3,20,25,26,27,28)
InChIKeyAUTXVDAMAVITIK-UHFFFAOYSA-N
MW1821.06 g/mol
LogP12.71
Rot. Bonds22

About 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-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;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 157237245) has the molecular formula C94H101N33O8 and a molecular weight of 1821.06 g/mol. Its IUPAC name is 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID157237245
Molecular FormulaC94H101N33O8
Molecular Weight1821.06 g/mol
Exact Mass1819.85
IUPAC Name1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.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(-c3ncccn3)cc(-c3ccc(CN4CCN(C(C)C)C(=O)C4)nc3)cc2[nH]1
InChIInChI=1S/C27H30N8O3.C24H27N9O.C24H26N8O2.C19H18N8O2/c1-4-38-27(37)33-26-31-22-13-19(12-21(24(22)32-26)25-28-8-5-9-29-25)18-6-7-20(30-14-18)15-34-10-11-35(17(2)3)23(36)16-34;1-3-26-24(34)31-23-29-20-12-17(16-5-4-6-25-14-16)11-18(22(20)30-23)19-13-21(28-15-27-19)33-9-7-32(2)8-10-33;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;1-3-20-18(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/h5-9,12-14,17H,4,10-11,15-16H2,1-3H3,(H2,31,32,33,37);4-6,11-15H,3,7-10H2,1-2H3,(H3,26,29,30,31,34);4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4-10H,3H2,1-2H3,(H3,20,25,26,27,28)
InChIKeyAUTXVDAMAVITIK-UHFFFAOYSA-N
XLogP12.71
TPSA486.95 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001821.06
LogP ≤ 512.71
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 157237245) is 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is CCNC(=O)Nc1nc2c(-c3cc(N4CCN(C)CC4)ncn3)cc(-c3cccnc3)cc2[nH]1.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(-c3ncccn3)cc(-c3ccc(CN4CCN(C(C)C)C(=O)C4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is AUTXVDAMAVITIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3.C24H27N9O.C24H26N8O2.C19H18N8O2/c1-4-38-27(37)33-26-31-22-13-19(12-21(24(22)32-26)25-28-8-5-9-29-25)18-6-7-20(30-14-18)15-34-10-11-35(17(2)3)23(36)16-34;1-3-26-24(34)31-23-29-20-12-17(16-5-4-6-25-14-16)11-18(22(20)30-23)19-13-21(28-15-27-19)33-9-7-32(2)8-10-33;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;1-3-20-18(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/h5-9,12-14,17H,4,10-11,15-16H2,1-3H3,(H2,31,32,33,37);4-6,11-15H,3,7-10H2,1-2H3,(H3,26,29,30,31,34);4-6,11-15H,3,7-10H2,1-2H3,(H2,28,29,30,33);4-10H,3H2,1-2H3,(H3,20,25,26,27,28).
What are the key properties of 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-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;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 1821.06 g/mol, XLogP of 12.71, 22 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-[(3-oxo-4-propan-2-ylpiperazin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 157237245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).