cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one

C55H66N20O6 — CID 158519292

IUPACcyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one
SMILESC.NC1CC1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1.O=c1[nH]c2cn[nH]c2c2nc3cc(CN4CCOCC4)ccc3n12.O=c1[nH]c2cn[nH]c2c2nc3ccc(CN4CCOCC4)cc3n12
InChIInChI=1S/C19H23N7O2.2C16H16N6O2.C3H7N.CH4/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26;23-16-19-12-8-17-20-14(12)15-18-11-7-10(1-2-13(11)22(15)16)9-21-3-5-24-6-4-21;23-16-19-12-8-17-20-14(12)15-18-11-2-1-10(7-13(11)22(15)16)9-21-3-5-24-6-4-21;4-3-1-2-3;/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27);2*1-2,7-8H,3-6,9H2,(H,17,20)(H,19,23);3H,1-2,4H2;1H4
InChIKeyHMACSBLQJVJYGU-UHFFFAOYSA-N
MW1103.27 g/mol
LogP4.58
Rot. Bonds9

About cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one

cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one (PubChem CID 158519292) has the molecular formula C55H66N20O6 and a molecular weight of 1103.27 g/mol. Its IUPAC name is cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one.

Molecular Properties

Compound Namecyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one
PubChem CID158519292
Molecular FormulaC55H66N20O6
Molecular Weight1103.27 g/mol
Exact Mass1102.55
IUPAC Namecyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one
SMILESC.NC1CC1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1.O=c1[nH]c2cn[nH]c2c2nc3cc(CN4CCOCC4)ccc3n12.O=c1[nH]c2cn[nH]c2c2nc3ccc(CN4CCOCC4)cc3n12
InChIInChI=1S/C19H23N7O2.2C16H16N6O2.C3H7N.CH4/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26;23-16-19-12-8-17-20-14(12)15-18-11-7-10(1-2-13(11)22(15)16)9-21-3-5-24-6-4-21;23-16-19-12-8-17-20-14(12)15-18-11-2-1-10(7-13(11)22(15)16)9-21-3-5-24-6-4-21;4-3-1-2-3;/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27);2*1-2,7-8H,3-6,9H2,(H,17,20)(H,19,23);3H,1-2,4H2;1H4
InChIKeyHMACSBLQJVJYGU-UHFFFAOYSA-N
XLogP4.58
TPSA319.60 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.27
LogP ≤ 54.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one with MolForge

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Related Compounds

At-9283
CID 135398495
1-cyclohexyl-3-{3-[5-(morpholin-4-ylmethyl)-1H-1,3-benzodiazol-2-yl]-1H-pyrazol-4-yl}urea
CID 135909513
4-[(2-{4-[(Phenylcarbamoyl)amino]-1H-pyrazol-3-YL}-1H-benzimidazol-5-YL)methyl]morpholin-4-ium
CID 135566359
4-((2-(4-((Cyclopropylcarbamoyl)amino)-1H-pyrazol-3-YL)-1H-benzimidazol-6-YL)methyl)morpholin-4-ium
CID 135566363
AT-9283 monohydrochloride
CID 135461257
2-{4-[(Cyclopropylcarbamoyl)amino]-1H-pyrazol-3-YL}-6-(morpholin-4-ium-4-ylmethyl)-1H-3,1-benzimidazol-3-ium
CID 135566362
bis[2-[4-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]pyrrolidin-1-yl]methanone
CID 123520442
N-[4-[(dimethylamino)methyl]phenyl]-3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine;N-[4-(imidazol-1-ylmethyl)phenyl]-3-methyl-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-[3-(1-methylpyrazol-3-yl)phenyl]-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-(2-morpholin-4-ylphenyl)-2H-pyrazolo[4,3-c]pyridin-4-amine;3-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2H-pyrazolo[4,3-c]pyridin-4-amine;1-[3-[(3-methyl-2H-pyrazolo[4,3-c]pyridin-4-yl)amino]phenyl]imidazolidin-2-one;3-methyl-N-(4-pyrimidin-2-ylphenyl)-2H-pyrazolo[4,3-c]pyridin-4-amine
CID 158017945
1-cyclopropyl-3-[5-(5-ethyl-6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]urea;N-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]acetamide;bis(N-[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]piperidine-1-carboxamide);N-[5-(5-ethyl-6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]acetamide;N-[5-(5-ethyl-6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]piperidine-1-carboxamide;3-[5-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1,1-dimethylurea;N-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]piperidine-1-carboxamide
CID 161650481
5-(1H-benzimidazol-2-yl)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-5-(4,4-dimethyl-2-oxoimidazolidin-1-yl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-(1-methylbenzimidazol-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-oxo-5-propan-2-yl-1,3-oxazolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(2-oxo-5-propan-2-yl-1,3-oxazolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-(2-oxo-5-propan-2-yl-1,3-oxazolidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;7-methyl-5-(2-oxo-5-propan-2-yl-1,3-oxazolidin-3-yl)-N-(2,2,2-trifluoro-1-phenylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163745347
5-(1H-benzimidazol-4-yl)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(3H-benzimidazol-5-yl)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(3-methylbenzimidazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-cyclopropyl-2,2,2-trifluoroethyl]-7-methyl-5-(3-methylbenzimidazol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-(1-methylbenzimidazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-(3-methylbenzimidazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163851387
1-[1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]benzimidazol-2-yl]-3-methylurea;1-[4-(3,5-dimethyl-1-piperidin-3-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;1-[4-(3,5-dimethyl-1-piperidin-4-ylpyrazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-5-fluoro-N-methylbenzimidazol-2-amine;5-fluoro-N-methyl-1-[4-[(3R)-3-methylmorpholin-4-yl]-6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrimidin-2-yl]benzimidazol-2-amine
CID 167599186

Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?
The IUPAC name of cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one (CID 158519292) is cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one.
What is the SMILES notation for cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?
The canonical SMILES for cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one is C.NC1CC1.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1.O=c1[nH]c2cn[nH]c2c2nc3cc(CN4CCOCC4)ccc3n12.O=c1[nH]c2cn[nH]c2c2nc3ccc(CN4CCOCC4)cc3n12.
What is the InChIKey of cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?
The InChIKey is HMACSBLQJVJYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2.2C16H16N6O2.C3H7N.CH4/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26;23-16-19-12-8-17-20-14(12)15-18-11-7-10(1-2-13(11)22(15)16)9-21-3-5-24-6-4-21;23-16-19-12-8-17-20-14(12)15-18-11-2-1-10(7-13(11)22(15)16)9-21-3-5-24-6-4-21;4-3-1-2-3;/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27);2*1-2,7-8H,3-6,9H2,(H,17,20)(H,19,23);3H,1-2,4H2;1H4.
What are the key properties of cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one?
cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one has a molecular weight of 1103.27 g/mol, XLogP of 4.58, 9 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanamine;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;methane;12-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one;13-(morpholin-4-ylmethyl)-3,4,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),4,10(15),11,13-hexaen-8-one is sourced from PubChem (CID 158519292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).