N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

C28H30FN7O2 — CID 122474528

About N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide

N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (PubChem CID 122474528) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• PubChem CID: 122474528
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc3ccn(-c4cccc(F)c4)c3n2)c(OC)cc1N(C)C1CCN(C)C1
• InChI: InChI=1S/C28H30FN7O2/c1-5-26(37)31-22-14-23(25(38-4)15-24(22)35(3)21-10-11-34(2)17-21)32-28-30-16-18-9-12-36(27(18)33-28)20-8-6-7-19(29)13-20/h5-9,12-16,21H,1,10-11,17H2,2-4H3,(H,31,37)(H,30,32,33)
• InChIKey: OWLSQLTYADFTDF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 87.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.58
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-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide (CID 122474528) is N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc3ccn(-c4cccc(F)c4)c3n2)c(OC)cc1N(C)C1CCN(C)C1.

What is the InChIKey of N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

The InChIKey is OWLSQLTYADFTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-5-26(37)31-22-14-23(25(38-4)15-24(22)35(3)21-10-11-34(2)17-21)32-28-30-16-18-9-12-36(27(18)33-28)20-8-6-7-19(29)13-20/h5-9,12-16,21H,1,10-11,17H2,2-4H3,(H,31,37)(H,30,32,33).

What are the key properties of N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide?

N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide has a molecular weight of 515.59 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methoxy-2-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122474528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).