N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide

C29H26N6O2 — CID 155309598

About N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide (PubChem CID 155309598) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide
• PubChem CID: 155309598
• Molecular Formula: C29H26N6O2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.21
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)c1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H26N6O2/c1-5-24(36)34(3)21-13-9-20(10-14-21)27-25(26-28(30)31-17-32-29(26)35(27)4)19-11-15-22(16-12-19)37-23-8-6-7-18(2)33-23/h5-17H,1H2,2-4H3,(H2,30,31,32)
• InChIKey: YCBCVRMHOHBFIG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide (CID 155309598) is N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide is C=CC(=O)N(C)c1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?

The InChIKey is YCBCVRMHOHBFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c1-5-24(36)34(3)21-13-9-20(10-14-21)27-25(26-28(30)31-17-32-29(26)35(27)4)19-11-15-22(16-12-19)37-23-8-6-7-18(2)33-23/h5-17H,1H2,2-4H3,(H2,30,31,32).

What are the key properties of N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide has a molecular weight of 490.57 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-N-methylprop-2-enamide is sourced from PubChem (CID 155309598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).