N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide

C58H69Cl2N9O2 — CID 123753639

IUPACN'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide
SMILESC=Cc1cc(-c2ccc(-c3cccnc3)cc2Cl)c(=O)n(CC)c1N/C(=N/CCCCc1cncc(-c2ccc(-c3cc(C=C)c(N/C(=N/CCN(C)C)C(C)CC)n(CC)c3=O)c(Cl)c2)c1)C(C)CC
InChIInChI=1S/C58H69Cl2N9O2/c1-11-38(7)53(65-55-41(13-3)31-49(57(70)68(55)15-5)47-24-22-43(33-51(47)59)45-21-19-26-61-36-45)63-27-18-17-20-40-30-46(37-62-35-40)44-23-25-48(52(60)34-44)50-32-42(14-4)56(69(16-6)58(50)71)66-54(39(8)12-2)64-28-29-67(9)10/h13-14,19,21-26,30-39H,3-4,11-12,15-18,20,27-29H2,1-2,5-10H3,(H,63,65)(H,64,66)
InChIKeyHNPGOHRGRHUNEA-UHFFFAOYSA-N
MW995.16 g/mol
LogP13.40
Rot. Bonds22

About N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide

N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide (PubChem CID 123753639) has the molecular formula C58H69Cl2N9O2 and a molecular weight of 995.16 g/mol. Its IUPAC name is N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide.

Molecular Properties

Compound NameN'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide
PubChem CID123753639
Molecular FormulaC58H69Cl2N9O2
Molecular Weight995.16 g/mol
Exact Mass993.50
IUPAC NameN'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide
SMILESC=Cc1cc(-c2ccc(-c3cccnc3)cc2Cl)c(=O)n(CC)c1N/C(=N/CCCCc1cncc(-c2ccc(-c3cc(C=C)c(N/C(=N/CCN(C)C)C(C)CC)n(CC)c3=O)c(Cl)c2)c1)C(C)CC
InChIInChI=1S/C58H69Cl2N9O2/c1-11-38(7)53(65-55-41(13-3)31-49(57(70)68(55)15-5)47-24-22-43(33-51(47)59)45-21-19-26-61-36-45)63-27-18-17-20-40-30-46(37-62-35-40)44-23-25-48(52(60)34-44)50-32-42(14-4)56(69(16-6)58(50)71)66-54(39(8)12-2)64-28-29-67(9)10/h13-14,19,21-26,30-39H,3-4,11-12,15-18,20,27-29H2,1-2,5-10H3,(H,63,65)(H,64,66)
InChIKeyHNPGOHRGRHUNEA-UHFFFAOYSA-N
XLogP13.40
TPSA121.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.16
LogP ≤ 513.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide with MolForge

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Related Compounds

6-(2-chloro-4-(6-methylpyrazin-2-yl)phenyl)-8-ethyl-2-((2-(1-methylpiperidin-4-yl)ethyl)amino)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 71557891
8-[(Trans-4-Aminocyclohexyl)methyl]-6-[2-Chloro-4-(6-Methylpyrazin-2-Yl)phenyl]-2-(Ethylamino)pyrido[2,3-D]pyrimidin-7(8h)-One
CID 90466181
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[2-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385561
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(2-piperazin-1-ylphenyl)benzoyl]amino]benzamide
CID 44385953
4-(3-(2-chlorobenzyl)ureido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068198
8-[(4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 90468049
8-[(4-Aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CID 117833406
N-[4-chloro-3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 71115272
3-Chloro-N-(3-(3-(cyclopropanecarboxamido)isoquinolin-7-yl)-4-methylphenyl)-4-((4-methylpiperazin-1-yl)methyl)benzamide
CID 71115297
3-Chloro-N-(6-methylpyridin-2-yl)-4-(pyridine-3-yl)-benzamid
CID 44157098
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[3-(4-methylpiperazin-1-yl)phenyl]benzoyl]amino]benzamide
CID 44385556
8-(3-Aminopropyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
CID 127049404

Frequently Asked Questions

What is the IUPAC name of N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide?
The IUPAC name of N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide (CID 123753639) is N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide.
What is the SMILES notation for N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide?
The canonical SMILES for N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide is C=Cc1cc(-c2ccc(-c3cccnc3)cc2Cl)c(=O)n(CC)c1N/C(=N/CCCCc1cncc(-c2ccc(-c3cc(C=C)c(N/C(=N/CCN(C)C)C(C)CC)n(CC)c3=O)c(Cl)c2)c1)C(C)CC.
What is the InChIKey of N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide?
The InChIKey is HNPGOHRGRHUNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69Cl2N9O2/c1-11-38(7)53(65-55-41(13-3)31-49(57(70)68(55)15-5)47-24-22-43(33-51(47)59)45-21-19-26-61-36-45)63-27-18-17-20-40-30-46(37-62-35-40)44-23-25-48(52(60)34-44)50-32-42(14-4)56(69(16-6)58(50)71)66-54(39(8)12-2)64-28-29-67(9)10/h13-14,19,21-26,30-39H,3-4,11-12,15-18,20,27-29H2,1-2,5-10H3,(H,63,65)(H,64,66).
What are the key properties of N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide?
N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide has a molecular weight of 995.16 g/mol, XLogP of 13.40, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[5-[4-[6-[[C-butan-2-yl-N-[2-(dimethylamino)ethyl]carbonimidoyl]amino]-5-ethenyl-1-ethyl-2-oxo-3-pyridinyl]-3-chlorophenyl]-3-pyridinyl]butyl]-N-[5-(2-chloro-4-pyridin-3-ylphenyl)-3-ethenyl-1-ethyl-6-oxo-2-pyridinyl]-2-methylbutanimidamide is sourced from PubChem (CID 123753639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).