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

C28H22F3N7O2 — CID 155309234

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

N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309234) has the molecular formula C28H22F3N7O2 and a molecular weight of 545.53 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309234
• Molecular Formula: C28H22F3N7O2
• Molecular Weight: 545.53 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C(F)F)n4)c(F)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C28H22F3N7O2/c1-14(2)27(39)36-17-7-4-15(5-8-17)23-21(22-25(32)34-13-35-26(22)38(23)3)16-6-9-20(18(29)12-16)40-28-33-11-10-19(37-28)24(30)31/h4-13,24H,1H2,2-3H3,(H,36,39)(H2,32,34,35)
• InChIKey: YOQZGHREUCKXKB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.53
LogP ≤ 5	6.06
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-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309234) is N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-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-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C(F)F)n4)c(F)c3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is YOQZGHREUCKXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O2/c1-14(2)27(39)36-17-7-4-15(5-8-17)23-21(22-25(32)34-13-35-26(22)38(23)3)16-6-9-20(18(29)12-16)40-28-33-11-10-19(37-28)24(30)31/h4-13,24H,1H2,2-3H3,(H,36,39)(H2,32,34,35).

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

N-[4-[4-amino-5-[4-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 545.53 g/mol, XLogP of 6.06, 7 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-[4-(difluoromethyl)pyrimidin-2-yl]oxy-3-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).