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

C29H23F3N6O2 — CID 155308921

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

N-[4-[4-amino-7-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155308921) has the molecular formula C29H23F3N6O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[4-[4-amino-7-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-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-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155308921
• Molecular Formula: C29H23F3N6O2
• Molecular Weight: 544.54 g/mol
• Exact Mass: 544.18
• IUPAC Name: N-[4-[4-amino-7-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C(F)(F)F)c4)nc3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H23F3N6O2/c1-16(2)28(39)37-20-10-7-17(8-11-20)25-23(24-26(33)35-15-36-27(24)38(25)3)18-9-12-22(34-14-18)40-21-6-4-5-19(13-21)29(30,31)32/h4-15H,1H2,2-3H3,(H,37,39)(H2,33,35,36)
• InChIKey: SWOVZGKJHIYHQW-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.54
LogP ≤ 5	6.61
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-7-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-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-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155308921) is N-[4-[4-amino-7-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-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-[3-(trifluoromethyl)phenoxy]-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-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C(F)(F)F)c4)nc3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is SWOVZGKJHIYHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c1-16(2)28(39)37-20-10-7-17(8-11-20)25-23(24-26(33)35-15-36-27(24)38(25)3)18-9-12-22(34-14-18)40-21-6-4-5-19(13-21)29(30,31)32/h4-15H,1H2,2-3H3,(H,37,39)(H2,33,35,36).

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

N-[4-[4-amino-7-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 544.54 g/mol, XLogP of 6.61, 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-7-methyl-5-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).