N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

C28H30FN7O3 — CID 58408069

About N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide

N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (PubChem CID 58408069) has the molecular formula C28H30FN7O3 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• PubChem CID: 58408069
• Molecular Formula: C28H30FN7O3
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]cc(C)c23)c1
• InChI: InChI=1S/C28H30FN7O3/c1-5-24(37)31-19-12-18(29)13-21(14-19)39-27-25-17(2)16-30-26(25)33-28(34-27)32-22-7-6-20(15-23(22)38-4)36-10-8-35(3)9-11-36/h5-7,12-16H,1,8-11H2,2-4H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: CZLHSXLPNRDSMK-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
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-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide (CID 58408069) is N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]cc(C)c23)c1.

What is the InChIKey of N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

The InChIKey is CZLHSXLPNRDSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O3/c1-5-24(37)31-19-12-18(29)13-21(14-19)39-27-25-17(2)16-30-26(25)33-28(34-27)32-22-7-6-20(15-23(22)38-4)36-10-8-35(3)9-11-36/h5-7,12-16H,1,8-11H2,2-4H3,(H,31,37)(H2,30,32,33,34).

What are the key properties of N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide?

N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 531.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 58408069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).