2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine

C29H25FN4O — CID 25235573

IUPAC2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine
SMILESCOc1cc(F)ccc1CNc1cc(-c2ccccc2)c2cc(NCc3cccnc3)ccc2n1
InChIInChI=1S/C29H25FN4O/c1-35-28-14-23(30)10-9-22(28)19-33-29-16-25(21-7-3-2-4-8-21)26-15-24(11-12-27(26)34-29)32-18-20-6-5-13-31-17-20/h2-17,32H,18-19H2,1H3,(H,33,34)
InChIKeyPATAHGJLVOQUTH-UHFFFAOYSA-N
MW464.54 g/mol
LogP6.67
Rot. Bonds8

About 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine

2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine (PubChem CID 25235573) has the molecular formula C29H25FN4O and a molecular weight of 464.54 g/mol. Its IUPAC name is 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine.

Molecular Properties

Compound Name2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine
PubChem CID25235573
Molecular FormulaC29H25FN4O
Molecular Weight464.54 g/mol
Exact Mass464.20
IUPAC Name2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine
SMILESCOc1cc(F)ccc1CNc1cc(-c2ccccc2)c2cc(NCc3cccnc3)ccc2n1
InChIInChI=1S/C29H25FN4O/c1-35-28-14-23(30)10-9-22(28)19-33-29-16-25(21-7-3-2-4-8-21)26-15-24(11-12-27(26)34-29)32-18-20-6-5-13-31-17-20/h2-17,32H,18-19H2,1H3,(H,33,34)
InChIKeyPATAHGJLVOQUTH-UHFFFAOYSA-N
XLogP6.67
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine?
The IUPAC name of 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine (CID 25235573) is 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine.
What is the SMILES notation for 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine?
The canonical SMILES for 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine is COc1cc(F)ccc1CNc1cc(-c2ccccc2)c2cc(NCc3cccnc3)ccc2n1.
What is the InChIKey of 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine?
The InChIKey is PATAHGJLVOQUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O/c1-35-28-14-23(30)10-9-22(28)19-33-29-16-25(21-7-3-2-4-8-21)26-15-24(11-12-27(26)34-29)32-18-20-6-5-13-31-17-20/h2-17,32H,18-19H2,1H3,(H,33,34).
What are the key properties of 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine?
2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine has a molecular weight of 464.54 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluoro-2-methoxyphenyl)methyl]-4-phenyl-6-N-(pyridin-3-ylmethyl)quinoline-2,6-diamine is sourced from PubChem (CID 25235573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).