5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine

C38H29F2N5O2 — CID 91131170

IUPAC5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine
SMILESCc1cc2cccc(N(c3ccc4c(N(Cc5cc(F)cc(F)c5)Cc5cnc[nH]5)cccc4n3)c3cccc4cc(C)oc34)c2o1
InChIInChI=1S/C38H29F2N5O2/c1-23-14-26-6-3-10-34(37(26)46-23)45(35-11-4-7-27-15-24(2)47-38(27)35)36-13-12-31-32(43-36)8-5-9-33(31)44(21-30-19-41-22-42-30)20-25-16-28(39)18-29(40)17-25/h3-19,22H,20-21H2,1-2H3,(H,41,42)
InChIKeyGPRDCHHVQSCWKW-UHFFFAOYSA-N
MW625.68 g/mol
LogP10.02
Rot. Bonds8

About 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine

5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine (PubChem CID 91131170) has the molecular formula C38H29F2N5O2 and a molecular weight of 625.68 g/mol. Its IUPAC name is 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine.

Molecular Properties

Compound Name5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine
PubChem CID91131170
Molecular FormulaC38H29F2N5O2
Molecular Weight625.68 g/mol
Exact Mass625.23
IUPAC Name5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine
SMILESCc1cc2cccc(N(c3ccc4c(N(Cc5cc(F)cc(F)c5)Cc5cnc[nH]5)cccc4n3)c3cccc4cc(C)oc34)c2o1
InChIInChI=1S/C38H29F2N5O2/c1-23-14-26-6-3-10-34(37(26)46-23)45(35-11-4-7-27-15-24(2)47-38(27)35)36-13-12-31-32(43-36)8-5-9-33(31)44(21-30-19-41-22-42-30)20-25-16-28(39)18-29(40)17-25/h3-19,22H,20-21H2,1-2H3,(H,41,42)
InChIKeyGPRDCHHVQSCWKW-UHFFFAOYSA-N
XLogP10.02
TPSA74.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10660876, Cmpd No. 75
CID 118322515
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)amino]butan-2-one
CID 168272431
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-[3-[(5-methyl-[1]benzofuro[3,2-b]quinolin-5-ium-11-yl)amino]-2-oxopropyl]propanamide
CID 168275386
US10660876, Cmpd No. 74
CID 118322547
(4R)-4-(1-benzofuran-2-yl)-5-[(2-ethylpyrimidin-4-yl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 95206815
2-[4-[8-(1-Benzofuran-2-yl)-7-fluoroimidazo[4,5-c]quinolin-1-yl]phenyl]ethanamine
CID 11327656
4-[4-(1-benzofuran-2-yl)-2-(4-fluorophenyl)imidazol-1-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515935
4-[4-(1-benzofuran-2-yl)-2-(4-fluorophenyl)imidazol-1-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 20594023
6-[5-(aminomethyl)furan-2-yl]-N-[4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 21952299
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018743
N5-(7-Fluoro-1H-indol-4-yl)-N2-(5-methyl-furan-2-ylmethyl)-quinoline-2,5-diamine
CID 24990477
N5-(3,5-Difluoro-benzyl)-N2-(2-methyl-benzofuran-7-yl)-quinoline-2,5-diamine
CID 24991556

Frequently Asked Questions

What is the IUPAC name of 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
The IUPAC name of 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine (CID 91131170) is 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine.
What is the SMILES notation for 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
The canonical SMILES for 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine is Cc1cc2cccc(N(c3ccc4c(N(Cc5cc(F)cc(F)c5)Cc5cnc[nH]5)cccc4n3)c3cccc4cc(C)oc34)c2o1.
What is the InChIKey of 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
The InChIKey is GPRDCHHVQSCWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29F2N5O2/c1-23-14-26-6-3-10-34(37(26)46-23)45(35-11-4-7-27-15-24(2)47-38(27)35)36-13-12-31-32(43-36)8-5-9-33(31)44(21-30-19-41-22-42-30)20-25-16-28(39)18-29(40)17-25/h3-19,22H,20-21H2,1-2H3,(H,41,42).
What are the key properties of 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine?
5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine has a molecular weight of 625.68 g/mol, XLogP of 10.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(3,5-difluorophenyl)methyl]-5-N-(1H-imidazol-5-ylmethyl)-2-N,2-N-bis(2-methyl-1-benzofuran-7-yl)quinoline-2,5-diamine is sourced from PubChem (CID 91131170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).