3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile

C24H20N6O2 — CID 138579415

IUPAC3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccnc(N)c2)c(Nc2cc(Oc3ccc(CN)cc3)ccn2)c1
InChIInChI=1S/C24H20N6O2/c25-14-16-1-4-18(5-2-16)31-20-8-10-29-24(13-20)30-21-11-17(15-26)3-6-22(21)32-19-7-9-28-23(27)12-19/h1-13H,14,25H2,(H2,27,28)(H,29,30)
InChIKeyFYKWZASVAHOXDN-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.72
Rot. Bonds7

About 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile

3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile (PubChem CID 138579415) has the molecular formula C24H20N6O2 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile
PubChem CID138579415
Molecular FormulaC24H20N6O2
Molecular Weight424.46 g/mol
Exact Mass424.16
IUPAC Name3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2ccnc(N)c2)c(Nc2cc(Oc3ccc(CN)cc3)ccn2)c1
InChIInChI=1S/C24H20N6O2/c25-14-16-1-4-18(5-2-16)31-20-8-10-29-24(13-20)30-21-11-17(15-26)3-6-22(21)32-19-7-9-28-23(27)12-19/h1-13H,14,25H2,(H2,27,28)(H,29,30)
InChIKeyFYKWZASVAHOXDN-UHFFFAOYSA-N
XLogP4.72
TPSA132.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile?
The IUPAC name of 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile (CID 138579415) is 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile.
What is the SMILES notation for 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile?
The canonical SMILES for 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile is N#Cc1ccc(Oc2ccnc(N)c2)c(Nc2cc(Oc3ccc(CN)cc3)ccn2)c1.
What is the InChIKey of 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile?
The InChIKey is FYKWZASVAHOXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2/c25-14-16-1-4-18(5-2-16)31-20-8-10-29-24(13-20)30-21-11-17(15-26)3-6-22(21)32-19-7-9-28-23(27)12-19/h1-13H,14,25H2,(H2,27,28)(H,29,30).
What are the key properties of 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile?
3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile has a molecular weight of 424.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(aminomethyl)phenoxy]-2-pyridinyl]amino]-4-[(2-amino-4-pyridinyl)oxy]benzonitrile is sourced from PubChem (CID 138579415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).