5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C24H21N5O2 — CID 118537448

IUPAC5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N)nc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C24H21N5O2/c25-13-17-11-15(1-3-22(17)31-18-6-9-30-10-7-18)19-5-8-27-24-20(19)12-21(29-24)16-2-4-23(26)28-14-16/h1-5,8,11-12,14,18H,6-7,9-10H2,(H2,26,28)(H,27,29)
InChIKeyIITKALICJDNWMU-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.30
Rot. Bonds4

About 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537448) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537448
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N)nc4)cc23)ccc1OC1CCOCC1
InChIInChI=1S/C24H21N5O2/c25-13-17-11-15(1-3-22(17)31-18-6-9-30-10-7-18)19-5-8-27-24-20(19)12-21(29-24)16-2-4-23(26)28-14-16/h1-5,8,11-12,14,18H,6-7,9-10H2,(H2,26,28)(H,27,29)
InChIKeyIITKALICJDNWMU-UHFFFAOYSA-N
XLogP4.30
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537448) is 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N)nc4)cc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is IITKALICJDNWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-13-17-11-15(1-3-22(17)31-18-6-9-30-10-7-18)19-5-8-27-24-20(19)12-21(29-24)16-2-4-23(26)28-14-16/h1-5,8,11-12,14,18H,6-7,9-10H2,(H2,26,28)(H,27,29).
What are the key properties of 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 411.47 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).