ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C45H41N15O6 — CID 91244895

IUPACethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnn(-c4ccccc4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(C3=NCC(=O)C=C3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C23H20N8O2.C22H21N7O4/c1-2-24-23(33)29-22-27-18-11-15(12-19(21(18)28-22)30-10-6-9-25-30)16-13-20(32)31(26-14-16)17-7-4-3-5-8-17;1-2-33-22(32)28-21-26-17-8-13(29-10-18(24-11-29)20(31)25-12-3-4-12)7-15(19(17)27-21)16-6-5-14(30)9-23-16/h3-14H,2H2,1H3,(H3,24,27,28,29,33);5-8,10-12H,2-4,9H2,1H3,(H,25,31)(H2,26,27,28,32)
InChIKeyXNBXFCXXAPCDPG-UHFFFAOYSA-N
MW887.92 g/mol
LogP5.24
Rot. Bonds11

About ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 91244895) has the molecular formula C45H41N15O6 and a molecular weight of 887.92 g/mol. Its IUPAC name is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID91244895
Molecular FormulaC45H41N15O6
Molecular Weight887.92 g/mol
Exact Mass887.34
IUPAC Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnn(-c4ccccc4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(C3=NCC(=O)C=C3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C23H20N8O2.C22H21N7O4/c1-2-24-23(33)29-22-27-18-11-15(12-19(21(18)28-22)30-10-6-9-25-30)16-13-20(32)31(26-14-16)17-7-4-3-5-8-17;1-2-33-22(32)28-21-26-17-8-13(29-10-18(24-11-29)20(31)25-12-3-4-12)7-15(19(17)27-21)16-6-5-14(30)9-23-16/h3-14H,2H2,1H3,(H3,24,27,28,29,33);5-8,10-12H,2-4,9H2,1H3,(H,25,31)(H2,26,27,28,32)
InChIKeyXNBXFCXXAPCDPG-UHFFFAOYSA-N
XLogP5.24
TPSA265.88 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500887.92
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea with MolForge

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Related Compounds

ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-(pyrrolidine-1-carbonyl)imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 11249755
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 11259007
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(6-oxo-1H-pyridazin-3-yl)-1H-benzimidazol-2-yl]carbamate
CID 11430798
ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 11455649
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 44131839
ethyl N-[6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 44132167
methyl N-[1-[2-[5-[5-[2-[1-[2-(ethoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidine-2-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49846803
methyl N-[1-[2-[5-[5-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrimidine-2-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49847112
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-pyrazol-1-ylpropanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyrazol-1-ylpropan-2-yl]carbamate
CID 53378725
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate
CID 57566593
ethyl N-[6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 57566608
ethyl N-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-6-[4-[[(1S)-1-phenylethyl]carbamoyl]imidazol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 57566648

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 91244895) is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnn(-c4ccccc4)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(C3=NCC(=O)C=C3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is XNBXFCXXAPCDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2.C22H21N7O4/c1-2-24-23(33)29-22-27-18-11-15(12-19(21(18)28-22)30-10-6-9-25-30)16-13-20(32)31(26-14-16)17-7-4-3-5-8-17;1-2-33-22(32)28-21-26-17-8-13(29-10-18(24-11-29)20(31)25-12-3-4-12)7-15(19(17)27-21)16-6-5-14(30)9-23-16/h3-14H,2H2,1H3,(H3,24,27,28,29,33);5-8,10-12H,2-4,9H2,1H3,(H,25,31)(H2,26,27,28,32).
What are the key properties of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 887.92 g/mol, XLogP of 5.24, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-(3-oxo-2H-pyridin-6-yl)-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-(6-oxo-1-phenylpyridazin-4-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 91244895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).