5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine

C26H30N4O — CID 155425929

IUPAC5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine
SMILESC[C@H]1CCN[C@@H]1c1cc(-c2cnc(N)c(-c3ccncc3)c2)ccc1C1CCOCC1
InChIInChI=1S/C26H30N4O/c1-17-4-11-29-25(17)24-14-20(2-3-22(24)19-7-12-31-13-8-19)21-15-23(26(27)30-16-21)18-5-9-28-10-6-18/h2-3,5-6,9-10,14-17,19,25,29H,4,7-8,11-13H2,1H3,(H2,27,30)/t17-,25-/m0/s1
InChIKeyATHCAOIVDQLXKZ-GKVSMKOHSA-N
MW414.55 g/mol
LogP4.96
Rot. Bonds4

About 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine

5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine (PubChem CID 155425929) has the molecular formula C26H30N4O and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine.

Molecular Properties

Compound Name5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine
PubChem CID155425929
Molecular FormulaC26H30N4O
Molecular Weight414.55 g/mol
Exact Mass414.24
IUPAC Name5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine
SMILESC[C@H]1CCN[C@@H]1c1cc(-c2cnc(N)c(-c3ccncc3)c2)ccc1C1CCOCC1
InChIInChI=1S/C26H30N4O/c1-17-4-11-29-25(17)24-14-20(2-3-22(24)19-7-12-31-13-8-19)21-15-23(26(27)30-16-21)18-5-9-28-10-6-18/h2-3,5-6,9-10,14-17,19,25,29H,4,7-8,11-13H2,1H3,(H2,27,30)/t17-,25-/m0/s1
InChIKeyATHCAOIVDQLXKZ-GKVSMKOHSA-N
XLogP4.96
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The IUPAC name of 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine (CID 155425929) is 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine.
What is the SMILES notation for 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The canonical SMILES for 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine is C[C@H]1CCN[C@@H]1c1cc(-c2cnc(N)c(-c3ccncc3)c2)ccc1C1CCOCC1.
What is the InChIKey of 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
The InChIKey is ATHCAOIVDQLXKZ-GKVSMKOHSA-N. The full InChI is InChI=1S/C26H30N4O/c1-17-4-11-29-25(17)24-14-20(2-3-22(24)19-7-12-31-13-8-19)21-15-23(26(27)30-16-21)18-5-9-28-10-6-18/h2-3,5-6,9-10,14-17,19,25,29H,4,7-8,11-13H2,1H3,(H2,27,30)/t17-,25-/m0/s1.
What are the key properties of 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine?
5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine has a molecular weight of 414.55 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S,3S)-3-methylpyrrolidin-2-yl]-4-(oxan-4-yl)phenyl]-3-pyridin-4-ylpyridin-2-amine is sourced from PubChem (CID 155425929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).