2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine

C39H40N6 — CID 123557108

IUPAC2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine
SMILESC#CC1CNC(C2N=CC(c3ccc4cc(-c5ccc6cc(/C(CN)=N/CC7CCC(C#C)N7)ccc6c5)ccc4c3)N2C)C1
InChIInChI=1S/C39H40N6/c1-4-25-16-36(41-22-25)39-43-24-38(45(39)3)33-13-11-29-18-27(7-9-31(29)20-33)26-6-8-30-19-32(12-10-28(30)17-26)37(21-40)42-23-35-15-14-34(5-2)44-35/h1-2,6-13,17-20,24-25,34-36,38-39,41,44H,14-16,21-23,40H2,3H3/b42-37+
InChIKeyMXWWHXBEYAWKIC-ABZNUIFFSA-N
MW592.79 g/mol
LogP5.16
Rot. Bonds7

About 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine

2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine (PubChem CID 123557108) has the molecular formula C39H40N6 and a molecular weight of 592.79 g/mol. Its IUPAC name is 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine.

Molecular Properties

Compound Name2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine
PubChem CID123557108
Molecular FormulaC39H40N6
Molecular Weight592.79 g/mol
Exact Mass592.33
IUPAC Name2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine
SMILESC#CC1CNC(C2N=CC(c3ccc4cc(-c5ccc6cc(/C(CN)=N/CC7CCC(C#C)N7)ccc6c5)ccc4c3)N2C)C1
InChIInChI=1S/C39H40N6/c1-4-25-16-36(41-22-25)39-43-24-38(45(39)3)33-13-11-29-18-27(7-9-31(29)20-33)26-6-8-30-19-32(12-10-28(30)17-26)37(21-40)42-23-35-15-14-34(5-2)44-35/h1-2,6-13,17-20,24-25,34-36,38-39,41,44H,14-16,21-23,40H2,3H3/b42-37+
InChIKeyMXWWHXBEYAWKIC-ABZNUIFFSA-N
XLogP5.16
TPSA78.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine with MolForge

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Related Compounds

(5R)-N-[(Z)-1-[4-[6-[(Z)-2-amino-1-[[(5R)-5-methylpyrrolidin-2-yl]methylideneamino]ethenyl]naphthalen-2-yl]phenyl]-2-(methylideneamino)ethenyl]-5-methylpyrrolidin-2-amine
CID 68337392
2-(5-ethyl-4-methylpyrrolidin-2-yl)-4-[4-[6-[2-(5-ethyl-4-methylpyrrolidin-2-yl)-2,5-dihydro-1H-imidazol-4-yl]naphthalen-2-yl]phenyl]-2,5-dihydro-1H-imidazole
CID 123246985
(Z)-1-[4-[1-(5-ethyl-4,6-diphenyl-1,2,5,6-tetrahydropyrimidin-2-yl)naphthalen-2-yl]phenyl]-3-methyliminoprop-1-en-1-amine
CID 139314864
(E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine
CID 144660236
(Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine
CID 144660253
[[[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]amino]-naphthalen-2-ylmethyl]azanium
CID 144660257
N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine
CID 145295476
[1-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-1-ium-2-yl)ethylideneamino]-(1H-isoindol-1-yl)methanamine
CID 164082269
(Z,2S)-2-but-3-enyl-3-[(E)-2-[2-[4-[(2S)-2-(3,4-dihydropyridin-6-yl)-3-ethenyl-4,5-didehydro-1,2,3,6-tetrahydropyridin-6-yl]naphthalen-2-yl]-2,3-dihydropyridin-6-yl]ethenyl]oct-6-en-1-imine
CID 174354146
N'-[[[2-[(Z)-1-iminobut-2-en-2-yl]-2H-pyrrol-5-yl]methylamino]-naphthalen-2-ylmethyl]-1-naphthalen-2-ylmethanediamine
CID 144660258
[1-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)ethylideneamino]-(1H-isoindol-1-yl)methanamine
CID 164082270

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine?
The IUPAC name of 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine (CID 123557108) is 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine.
What is the SMILES notation for 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine?
The canonical SMILES for 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine is C#CC1CNC(C2N=CC(c3ccc4cc(-c5ccc6cc(/C(CN)=N/CC7CCC(C#C)N7)ccc6c5)ccc4c3)N2C)C1.
What is the InChIKey of 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine?
The InChIKey is MXWWHXBEYAWKIC-ABZNUIFFSA-N. The full InChI is InChI=1S/C39H40N6/c1-4-25-16-36(41-22-25)39-43-24-38(45(39)3)33-13-11-29-18-27(7-9-31(29)20-33)26-6-8-30-19-32(12-10-28(30)17-26)37(21-40)42-23-35-15-14-34(5-2)44-35/h1-2,6-13,17-20,24-25,34-36,38-39,41,44H,14-16,21-23,40H2,3H3/b42-37+.
What are the key properties of 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine?
2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine has a molecular weight of 592.79 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-[2-(4-ethynylpyrrolidin-2-yl)-3-methyl-2,4-dihydroimidazol-4-yl]naphthalen-2-yl]naphthalen-2-yl]-2-[(5-ethynylpyrrolidin-2-yl)methylimino]ethanamine is sourced from PubChem (CID 123557108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).