2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline

C29H25N7O — CID 168773683

IUPAC2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline
SMILESCN1CCC(Oc2cnc3ccc(-c4c[nH]c5nc(-c6ccc7ncccc7c6)ncc45)cc3n2)CC1
InChIInChI=1S/C29H25N7O/c1-36-11-8-21(9-12-36)37-27-17-31-25-7-4-18(14-26(25)34-27)22-15-33-29-23(22)16-32-28(35-29)20-5-6-24-19(13-20)3-2-10-30-24/h2-7,10,13-17,21H,8-9,11-12H2,1H3,(H,32,33,35)
InChIKeyPDDXFBFLFKQBRU-UHFFFAOYSA-N
MW487.57 g/mol
LogP5.26
Rot. Bonds4

About 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline

2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline (PubChem CID 168773683) has the molecular formula C29H25N7O and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline
PubChem CID168773683
Molecular FormulaC29H25N7O
Molecular Weight487.57 g/mol
Exact Mass487.21
IUPAC Name2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline
SMILESCN1CCC(Oc2cnc3ccc(-c4c[nH]c5nc(-c6ccc7ncccc7c6)ncc45)cc3n2)CC1
InChIInChI=1S/C29H25N7O/c1-36-11-8-21(9-12-36)37-27-17-31-25-7-4-18(14-26(25)34-27)22-15-33-29-23(22)16-32-28(35-29)20-5-6-24-19(13-20)3-2-10-30-24/h2-7,10,13-17,21H,8-9,11-12H2,1H3,(H,32,33,35)
InChIKeyPDDXFBFLFKQBRU-UHFFFAOYSA-N
XLogP5.26
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline?
The IUPAC name of 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline (CID 168773683) is 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline is CN1CCC(Oc2cnc3ccc(-c4c[nH]c5nc(-c6ccc7ncccc7c6)ncc45)cc3n2)CC1.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline?
The InChIKey is PDDXFBFLFKQBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O/c1-36-11-8-21(9-12-36)37-27-17-31-25-7-4-18(14-26(25)34-27)22-15-33-29-23(22)16-32-28(35-29)20-5-6-24-19(13-20)3-2-10-30-24/h2-7,10,13-17,21H,8-9,11-12H2,1H3,(H,32,33,35).
What are the key properties of 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline?
2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline has a molecular weight of 487.57 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)oxy-7-(2-quinolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)quinoxaline is sourced from PubChem (CID 168773683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).