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

C29H26FN7O3 — CID 155309611

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

N-[4-[4-amino-5-[3-fluoro-4-[4-(methoxymethyl)pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155309611) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is N-[4-[4-amino-5-[3-fluoro-4-[4-(methoxymethyl)pyrimidin-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-fluoro-4-[4-(methoxymethyl)pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155309611
• Molecular Formula: C29H26FN7O3
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.21
• IUPAC Name: N-[4-[4-amino-5-[3-fluoro-4-[4-(methoxymethyl)pyrimidin-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(COC)n4)c(F)c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C29H26FN7O3/c1-16(2)28(38)35-19-8-5-17(6-9-19)25-23(24-26(31)33-15-34-27(24)37(25)3)18-7-10-22(21(30)13-18)40-29-32-12-11-20(36-29)14-39-4/h5-13,15H,1,14H2,2-4H3,(H,35,38)(H2,31,33,34)
• InChIKey: JRQPHHSUEZTPER-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	5.27
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-(methoxymethyl)pyrimidin-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-fluoro-4-[4-(methoxymethyl)pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155309611) is N-[4-[4-amino-5-[3-fluoro-4-[4-(methoxymethyl)pyrimidin-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-fluoro-4-[4-(methoxymethyl)pyrimidin-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-fluoro-4-[4-(methoxymethyl)pyrimidin-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(COC)n4)c(F)c3)c3c(N)ncnc3n2C)cc1.

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

The InChIKey is JRQPHHSUEZTPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-16(2)28(38)35-19-8-5-17(6-9-19)25-23(24-26(31)33-15-34-27(24)37(25)3)18-7-10-22(21(30)13-18)40-29-32-12-11-20(36-29)14-39-4/h5-13,15H,1,14H2,2-4H3,(H,35,38)(H2,31,33,34).

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

N-[4-[4-amino-5-[3-fluoro-4-[4-(methoxymethyl)pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 539.57 g/mol, XLogP of 5.27, 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-(methoxymethyl)pyrimidin-2-yl]oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155309611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).