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

C27H27ClFN7O3 — CID 53303795

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

N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide (PubChem CID 53303795) has the molecular formula C27H27ClFN7O3 and a molecular weight of 552.01 g/mol. Its IUPAC name is N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide
• PubChem CID: 53303795
• Molecular Formula: C27H27ClFN7O3
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.18
• IUPAC Name: N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(F)cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]cc(Cl)c23)c1
• InChI: InChI=1S/C27H27ClFN7O3/c1-4-23(37)31-17-11-16(29)12-19(13-17)39-26-24-20(28)15-30-25(24)33-27(34-26)32-21-6-5-18(14-22(21)38-3)36-9-7-35(2)8-10-36/h4-6,11-15H,1,7-10H2,2-3H3,(H,31,37)(H2,30,32,33,34)
• InChIKey: PVBXDBFBEPQMTR-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 107.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	5.17
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-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide (CID 53303795) is N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide.

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

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

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

The InChIKey is PVBXDBFBEPQMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O3/c1-4-23(37)31-17-11-16(29)12-19(13-17)39-26-24-20(28)15-30-25(24)33-27(34-26)32-21-6-5-18(14-22(21)38-3)36-9-7-35(2)8-10-36/h4-6,11-15H,1,7-10H2,2-3H3,(H,31,37)(H2,30,32,33,34).

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

N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide has a molecular weight of 552.01 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-5-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 53303795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).