5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine

C20H22N4O — CID 23646947

IUPAC5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine
SMILESN[C@H](COc1cncc(NCc2cccnc2)c1)Cc1ccccc1
InChIInChI=1S/C20H22N4O/c21-18(9-16-5-2-1-3-6-16)15-25-20-10-19(13-23-14-20)24-12-17-7-4-8-22-11-17/h1-8,10-11,13-14,18,24H,9,12,15,21H2/t18-/m0/s1
InChIKeyXIYKNFHYHHMJEM-SFHVURJKSA-N
MW334.42 g/mol
LogP3.04
Rot. Bonds8

About 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine

5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine (PubChem CID 23646947) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine
PubChem CID23646947
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine
SMILESN[C@H](COc1cncc(NCc2cccnc2)c1)Cc1ccccc1
InChIInChI=1S/C20H22N4O/c21-18(9-16-5-2-1-3-6-16)15-25-20-10-19(13-23-14-20)24-12-17-7-4-8-22-11-17/h1-8,10-11,13-14,18,24H,9,12,15,21H2/t18-/m0/s1
InChIKeyXIYKNFHYHHMJEM-SFHVURJKSA-N
XLogP3.04
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine (CID 23646947) is 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine is N[C@H](COc1cncc(NCc2cccnc2)c1)Cc1ccccc1.
What is the InChIKey of 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine?
The InChIKey is XIYKNFHYHHMJEM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O/c21-18(9-16-5-2-1-3-6-16)15-25-20-10-19(13-23-14-20)24-12-17-7-4-8-22-11-17/h1-8,10-11,13-14,18,24H,9,12,15,21H2/t18-/m0/s1.
What are the key properties of 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine?
5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine has a molecular weight of 334.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-3-phenylpropoxy]-N-(pyridin-3-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 23646947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).