N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide

C40H40F2N6S — CID 145078033

IUPACN'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCCN(CCc1cc(F)cc(-c2cc(F)cc(CNCCc3ccc4nc(N)ccc4c3)c2)c1)Cc1cccc(/N=C(\N)c2cccs2)c1
InChIInChI=1S/C40H40F2N6S/c1-2-48(26-29-5-3-6-36(22-29)46-40(44)38-7-4-16-49-38)15-13-28-18-32(23-34(41)20-28)33-19-30(21-35(42)24-33)25-45-14-12-27-8-10-37-31(17-27)9-11-39(43)47-37/h3-11,16-24,45H,2,12-15,25-26H2,1H3,(H2,43,47)(H2,44,46)
InChIKeyXIGFPLBKMZDLRO-UHFFFAOYSA-N
MW674.87 g/mol
LogP8.26
Rot. Bonds14

About N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide

N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide (PubChem CID 145078033) has the molecular formula C40H40F2N6S and a molecular weight of 674.87 g/mol. Its IUPAC name is N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide
PubChem CID145078033
Molecular FormulaC40H40F2N6S
Molecular Weight674.87 g/mol
Exact Mass674.30
IUPAC NameN'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide
SMILESCCN(CCc1cc(F)cc(-c2cc(F)cc(CNCCc3ccc4nc(N)ccc4c3)c2)c1)Cc1cccc(/N=C(\N)c2cccs2)c1
InChIInChI=1S/C40H40F2N6S/c1-2-48(26-29-5-3-6-36(22-29)46-40(44)38-7-4-16-49-38)15-13-28-18-32(23-34(41)20-28)33-19-30(21-35(42)24-33)25-45-14-12-27-8-10-37-31(17-27)9-11-39(43)47-37/h3-11,16-24,45H,2,12-15,25-26H2,1H3,(H2,43,47)(H2,44,46)
InChIKeyXIGFPLBKMZDLRO-UHFFFAOYSA-N
XLogP8.26
TPSA92.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 58.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N'-[3-(2-anilinoethyl)phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 67795805
N'-[3-[[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylamino]methyl]phenyl]thiophene-2-carboximidamide
CID 10390299
N'-[3-[[[4-hydroxy-3,5-di(propan-2-yl)phenyl]methylamino]methyl]phenyl]thiophene-2-carboximidamide
CID 22646267
7-[[2-(3-fluorophenyl)ethylamino]methyl]quinolin-2-amine
CID 72771077
N'-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]thiophene-2-carboximidamide;dihydrochloride
CID 70141681
N'-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 71718237
N'-[3-(aminomethyl)phenyl]thiophene-2-carboximidamide;hydrochloride
CID 45260612
N-[4-[[2-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]ethylamino]methyl]phenyl]acetamide
CID 18765781
N'-[4-[2-[(2-oxo-1H-pyridin-4-yl)methylamino]ethyl]phenyl]thiophene-2-carboximidamide
CID 70204881
N'-[3-[2-(benzylamino)ethyl]phenyl]thiophene-3-carboximidamide
CID 18976247
N-[(3,5-difluorophenyl)methyl]-2-thiophen-2-ylethanamine
CID 115767520
6-ethylquinolin-2-amine
CID 58257790

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide (CID 145078033) is N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide is CCN(CCc1cc(F)cc(-c2cc(F)cc(CNCCc3ccc4nc(N)ccc4c3)c2)c1)Cc1cccc(/N=C(\N)c2cccs2)c1.
What is the InChIKey of N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is XIGFPLBKMZDLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N6S/c1-2-48(26-29-5-3-6-36(22-29)46-40(44)38-7-4-16-49-38)15-13-28-18-32(23-34(41)20-28)33-19-30(21-35(42)24-33)25-45-14-12-27-8-10-37-31(17-27)9-11-39(43)47-37/h3-11,16-24,45H,2,12-15,25-26H2,1H3,(H2,43,47)(H2,44,46).
What are the key properties of N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide?
N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 674.87 g/mol, XLogP of 8.26, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[[2-[3-[3-[[2-(2-aminoquinolin-6-yl)ethylamino]methyl]-5-fluorophenyl]-5-fluorophenyl]ethyl-ethylamino]methyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 145078033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).