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

C29H25ClN6O2 — CID 155309461

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

N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309461) has the molecular formula C29H25ClN6O2 and a molecular weight of 525.01 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309461
• Molecular Formula: C29H25ClN6O2
• Molecular Weight: 525.01 g/mol
• Exact Mass: 524.17
• IUPAC Name: N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccc(Cl)c(C)n4)cc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H25ClN6O2/c1-16(2)29(37)35-20-9-5-19(6-10-20)26-24(25-27(31)32-15-33-28(25)36(26)4)18-7-11-21(12-8-18)38-23-14-13-22(30)17(3)34-23/h5-15H,1H2,2-4H3,(H,35,37)(H2,31,32,33)
• InChIKey: SCGOETHHZWXEAQ-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.01
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
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-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309461) is N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4ccc(Cl)c(C)n4)cc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is SCGOETHHZWXEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN6O2/c1-16(2)29(37)35-20-9-5-19(6-10-20)26-24(25-27(31)32-15-33-28(25)36(26)4)18-7-11-21(12-8-18)38-23-14-13-22(30)17(3)34-23/h5-15H,1H2,2-4H3,(H,35,37)(H2,31,32,33).

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

N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 525.01 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-[(5-chloro-6-methyl-2-pyridinyl)oxy]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).