N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C28H31N7O2 — CID 155310657

About N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310657) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155310657
• Molecular Formula: C28H31N7O2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OC4CCN(C)CC4)nc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H31N7O2/c1-17(2)28(36)33-20-8-5-18(6-9-20)25-23(24-26(29)31-16-32-27(24)35(25)4)19-7-10-22(30-15-19)37-21-11-13-34(3)14-12-21/h5-10,15-16,21H,1,11-14H2,2-4H3,(H,33,36)(H2,29,31,32)
• InChIKey: FINQEIFVJSSGNX-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310657) is N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(OC4CCN(C)CC4)nc3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is FINQEIFVJSSGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-17(2)28(36)33-20-8-5-18(6-9-20)25-23(24-26(29)31-16-32-27(24)35(25)4)19-7-10-22(30-15-19)37-21-11-13-34(3)14-12-21/h5-10,15-16,21H,1,11-14H2,2-4H3,(H,33,36)(H2,29,31,32).

What are the key properties of N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 497.60 g/mol, XLogP of 4.27, 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-7-methyl-5-[6-(1-methylpiperidin-4-yl)oxy-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).