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

C29H25F2N7O2 — CID 155309197

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

N-[4-[4-amino-5-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309197) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309197
• Molecular Formula: C29H25F2N7O2
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: N-[4-[4-amino-5-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(C(F)F)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H25F2N7O2/c1-15(2)28(39)37-19-8-5-17(6-9-19)24-22(23-26(32)34-14-35-27(23)38(24)4)18-7-10-21(20(13-18)25(30)31)40-29-33-12-11-16(3)36-29/h5-14,25H,1H2,2-4H3,(H,37,39)(H2,32,34,35)
• InChIKey: QQKSXTMAQFDFCM-UHFFFAOYSA-N
• XLogP: 6.23
• 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	541.56
LogP ≤ 5	6.23
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-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309197) is N-[4-[4-amino-5-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

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

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

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

The InChIKey is QQKSXTMAQFDFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c1-15(2)28(39)37-19-8-5-17(6-9-19)24-22(23-26(32)34-14-35-27(23)38(24)4)18-7-10-21(20(13-18)25(30)31)40-29-33-12-11-16(3)36-29/h5-14,25H,1H2,2-4H3,(H,37,39)(H2,32,34,35).

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

N-[4-[4-amino-5-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 541.56 g/mol, XLogP of 6.23, 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-[3-(difluoromethyl)-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).