1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane

C55H72N16O4 — CID 142995945

IUPAC1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane
SMILESCCC.CCNC(=O)N/C(N)=N/c1ccc(-c2cccnc2)cc1-c1cc(CN(C)C)ccn1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CNC
InChIInChI=1S/C27H30N8O3.C23H27N7O.C3H8.C2H7N/c1-2-29-27(37)34-26-32-23-15-18(14-21(24(23)33-26)22-5-3-4-6-30-22)19-13-20(17-28-16-19)25(36)31-7-8-35-9-11-38-12-10-35;1-4-26-23(31)29-22(24)28-20-8-7-17(18-6-5-10-25-14-18)13-19(20)21-12-16(9-11-27-21)15-30(2)3;2*1-3-2/h3-6,13-17H,2,7-12H2,1H3,(H,31,36)(H3,29,32,33,34,37);5-14H,4,15H2,1-3H3,(H4,24,26,28,29,31);3H2,1-2H3;3H,1-2H3
InChIKeyUMLJFHRJRKFSBU-UHFFFAOYSA-N
MW1021.29 g/mol
LogP7.28
Rot. Bonds14

About 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane

1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane (PubChem CID 142995945) has the molecular formula C55H72N16O4 and a molecular weight of 1021.29 g/mol. Its IUPAC name is 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane.

Molecular Properties

Compound Name1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane
PubChem CID142995945
Molecular FormulaC55H72N16O4
Molecular Weight1021.29 g/mol
Exact Mass1020.59
IUPAC Name1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane
SMILESCCC.CCNC(=O)N/C(N)=N/c1ccc(-c2cccnc2)cc1-c1cc(CN(C)C)ccn1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CNC
InChIInChI=1S/C27H30N8O3.C23H27N7O.C3H8.C2H7N/c1-2-29-27(37)34-26-32-23-15-18(14-21(24(23)33-26)22-5-3-4-6-30-22)19-13-20(17-28-16-19)25(36)31-7-8-35-9-11-38-12-10-35;1-4-26-23(31)29-22(24)28-20-8-7-17(18-6-5-10-25-14-18)13-19(20)21-12-16(9-11-27-21)15-30(2)3;2*1-3-2/h3-6,13-17H,2,7-12H2,1H3,(H,31,36)(H3,29,32,33,34,37);5-14H,4,15H2,1-3H3,(H4,24,26,28,29,31);3H2,1-2H3;3H,1-2H3
InChIKeyUMLJFHRJRKFSBU-UHFFFAOYSA-N
XLogP7.28
TPSA257.72 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001021.29
LogP ≤ 57.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-but-3-enyl-4-[1-methyl-6-(morpholine-4-carbonyl)benzimidazol-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121335283
2-(ethylureido)-N-methyl-5-(pyridine-3-yl)-1H-benzo[d]imidazole-7-carboxamide
CID 10427243
4-Tert-Butyl-N-[2-Methyl-3-(6-{[4-(Morpholin-4-Ylcarbonyl)phenyl]amino}-7h-Purin-2-Yl)phenyl]benzamide
CID 53356518
4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
CID 121249908
3-[6-[4-[2-[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]oxyethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167033
N-[2-(1H-imidazo[4,5-b]pyridin-2-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 44591557
4-(2-aminopyrimidin-5-yl)-N-[4-(4-ethylpiperazine-1-carbonyl)-2-methylphenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
CID 59244571
[2-amino-4-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-morpholin-4-ylmethanone
CID 60156103
CID 121335218
CID 121335218
6-but-3-enyl-4-[3-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121335260
CID 121335312
CID 121335312
6-but-3-enyl-4-[1-methyl-7-(morpholine-4-carbonyl)benzimidazol-5-yl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 121342392

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane?
The IUPAC name of 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane (CID 142995945) is 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane.
What is the SMILES notation for 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane?
The canonical SMILES for 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane is CCC.CCNC(=O)N/C(N)=N/c1ccc(-c2cccnc2)cc1-c1cc(CN(C)C)ccn1.CCNC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CNC.
What is the InChIKey of 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane?
The InChIKey is UMLJFHRJRKFSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3.C23H27N7O.C3H8.C2H7N/c1-2-29-27(37)34-26-32-23-15-18(14-21(24(23)33-26)22-5-3-4-6-30-22)19-13-20(17-28-16-19)25(36)31-7-8-35-9-11-38-12-10-35;1-4-26-23(31)29-22(24)28-20-8-7-17(18-6-5-10-25-14-18)13-19(20)21-12-16(9-11-27-21)15-30(2)3;2*1-3-2/h3-6,13-17H,2,7-12H2,1H3,(H,31,36)(H3,29,32,33,34,37);5-14H,4,15H2,1-3H3,(H4,24,26,28,29,31);3H2,1-2H3;3H,1-2H3.
What are the key properties of 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane?
1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane has a molecular weight of 1021.29 g/mol, XLogP of 7.28, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[2-[4-[(dimethylamino)methyl]-2-pyridinyl]-4-pyridin-3-ylphenyl]carbamimidoyl]-3-ethylurea;5-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;N-methylmethanamine;propane is sourced from PubChem (CID 142995945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).