N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide

C28H23N7O2 — CID 155309160

About N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide

N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide (PubChem CID 155309160) has the molecular formula C28H23N7O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide
• PubChem CID: 155309160
• Molecular Formula: C28H23N7O2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C#N)n4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H23N7O2/c1-3-22(36)33-19-11-7-18(8-12-19)26-24(25-27(30)31-16-32-28(25)35(26)2)17-9-13-21(14-10-17)37-23-6-4-5-20(15-29)34-23/h4-14,16H,3H2,1-2H3,(H,33,36)(H2,30,31,32)
• InChIKey: ONBCYCXGIRFOCT-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

The IUPAC name of N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide (CID 155309160) is N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

The canonical SMILES for N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C#N)n4)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

The InChIKey is ONBCYCXGIRFOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O2/c1-3-22(36)33-19-11-7-18(8-12-19)26-24(25-27(30)31-16-32-28(25)35(26)2)17-9-13-21(14-10-17)37-23-6-4-5-20(15-29)34-23/h4-14,16H,3H2,1-2H3,(H,33,36)(H2,30,31,32).

What are the key properties of N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide?

N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide has a molecular weight of 489.54 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-[(6-cyano-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]propanamide is sourced from PubChem (CID 155309160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).