4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

C25H24N6O — CID 177174626

IUPAC4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
SMILESCn1ccc2cc(-c3cnc4c(c3)NCC(CNCCc3ccc(C#N)cc3)O4)cnc21
InChIInChI=1S/C25H24N6O/c1-31-9-7-19-10-20(13-29-24(19)31)21-11-23-25(30-14-21)32-22(16-28-23)15-27-8-6-17-2-4-18(12-26)5-3-17/h2-5,7,9-11,13-14,22,27-28H,6,8,15-16H2,1H3
InChIKeyJAMPJDVISHKRPQ-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.51
Rot. Bonds6

About 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile

4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (PubChem CID 177174626) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
PubChem CID177174626
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile
SMILESCn1ccc2cc(-c3cnc4c(c3)NCC(CNCCc3ccc(C#N)cc3)O4)cnc21
InChIInChI=1S/C25H24N6O/c1-31-9-7-19-10-20(13-29-24(19)31)21-11-23-25(30-14-21)32-22(16-28-23)15-27-8-6-17-2-4-18(12-26)5-3-17/h2-5,7,9-11,13-14,22,27-28H,6,8,15-16H2,1H3
InChIKeyJAMPJDVISHKRPQ-UHFFFAOYSA-N
XLogP3.51
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile (CID 177174626) is 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is Cn1ccc2cc(-c3cnc4c(c3)NCC(CNCCc3ccc(C#N)cc3)O4)cnc21.
What is the InChIKey of 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
The InChIKey is JAMPJDVISHKRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-31-9-7-19-10-20(13-29-24(19)31)21-11-23-25(30-14-21)32-22(16-28-23)15-27-8-6-17-2-4-18(12-26)5-3-17/h2-5,7,9-11,13-14,22,27-28H,6,8,15-16H2,1H3.
What are the key properties of 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile?
4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile has a molecular weight of 424.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[7-(1-methylpyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-3-yl]methylamino]ethyl]benzonitrile is sourced from PubChem (CID 177174626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).