5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine

C26H30N4O — CID 155426023

IUPAC5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine
SMILESNc1ncc(-c2ccc(C3CCOCC3)c(CN3CCCC3)c2)cc1-c1ccncc1
InChIInChI=1S/C26H30N4O/c27-26-25(19-5-9-28-10-6-19)16-22(17-29-26)21-3-4-24(20-7-13-31-14-8-20)23(15-21)18-30-11-1-2-12-30/h3-6,9-10,15-17,20H,1-2,7-8,11-14,18H2,(H2,27,29)
InChIKeyYLJXJTCVJHCWKO-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.88
Rot. Bonds5

About 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine

5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine (PubChem CID 155426023) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine.

Molecular Properties

Compound Name5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine
PubChem CID155426023
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine
SMILESNc1ncc(-c2ccc(C3CCOCC3)c(CN3CCCC3)c2)cc1-c1ccncc1
InChIInChI=1S/C26H30N4O/c27-26-25(19-5-9-28-10-6-19)16-22(17-29-26)21-3-4-24(20-7-13-31-14-8-20)23(15-21)18-30-11-1-2-12-30/h3-6,9-10,15-17,20H,1-2,7-8,11-14,18H2,(H2,27,29)
InChIKeyYLJXJTCVJHCWKO-UHFFFAOYSA-N
XLogP4.88
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The IUPAC name of 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine (CID 155426023) is 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine.
What is the SMILES notation for 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The canonical SMILES for 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine is Nc1ncc(-c2ccc(C3CCOCC3)c(CN3CCCC3)c2)cc1-c1ccncc1.
What is the InChIKey of 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The InChIKey is YLJXJTCVJHCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O/c27-26-25(19-5-9-28-10-6-19)16-22(17-29-26)21-3-4-24(20-7-13-31-14-8-20)23(15-21)18-30-11-1-2-12-30/h3-6,9-10,15-17,20H,1-2,7-8,11-14,18H2,(H2,27,29).
What are the key properties of 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine has a molecular weight of 414.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxan-4-yl)-3-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridin-4-ylpyridin-2-amine is sourced from PubChem (CID 155426023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).