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

C30H28FN7O3 — CID 155308784

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide (PubChem CID 155308784) has the molecular formula C30H28FN7O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide
• PubChem CID: 155308784
• Molecular Formula: C30H28FN7O3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(COC)c1
• InChI: InChI=1S/C30H28FN7O3/c1-16(2)29(39)37-20-7-8-21(19(12-20)14-40-5)26-24(25-27(32)34-15-35-28(25)38(26)4)18-6-9-23(22(31)13-18)41-30-33-11-10-17(3)36-30/h6-13,15H,1,14H2,2-5H3,(H,37,39)(H2,32,34,35)
• InChIKey: YKPFVXOVUSNPOG-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide (CID 155308784) is N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)c(COC)c1.

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

The InChIKey is YKPFVXOVUSNPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O3/c1-16(2)29(39)37-20-7-8-21(19(12-20)14-40-5)26-24(25-27(32)34-15-35-28(25)38(26)4)18-6-9-23(22(31)13-18)41-30-33-11-10-17(3)36-30/h6-13,15H,1,14H2,2-5H3,(H,37,39)(H2,32,34,35).

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

N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide has a molecular weight of 553.60 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-(methoxymethyl)phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155308784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).