N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide

C29H26FN7O2 — CID 155310698

About N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (PubChem CID 155310698) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• PubChem CID: 155310698
• Molecular Formula: C29H26FN7O2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.21
• IUPAC Name: N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCC[C@H]4C#N)cc3)c3c(N)ncnc3n2C)c(F)c1
• InChI: InChI=1S/C29H26FN7O2/c1-16(2)28(38)35-19-10-11-21(22(30)13-19)25-23(24-26(32)33-15-34-27(24)36(25)3)17-6-8-18(9-7-17)29(39)37-12-4-5-20(37)14-31/h6-11,13,15,20H,1,4-5,12H2,2-3H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1
• InChIKey: ZLNFJKGNATYEGW-FQEVSTJZSA-N
• XLogP: 4.67
• TPSA: 129.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.67
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-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide (CID 155310698) is N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(C(=O)N4CCC[C@H]4C#N)cc3)c3c(N)ncnc3n2C)c(F)c1.

What is the InChIKey of N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

The InChIKey is ZLNFJKGNATYEGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-16(2)28(38)35-19-10-11-21(22(30)13-19)25-23(24-26(32)33-15-34-27(24)36(25)3)17-6-8-18(9-7-17)29(39)37-12-4-5-20(37)14-31/h6-11,13,15,20H,1,4-5,12H2,2-3H3,(H,35,38)(H2,32,33,34)/t20-/m0/s1.

What are the key properties of N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide has a molecular weight of 523.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[4-[(2S)-2-cyanopyrrolidine-1-carbonyl]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-fluorophenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).