2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C₂₅H₂₆ClFN₆O₂ — CID 87056077

About 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 87056077) has the molecular formula C₂₅H₂₆ClFN₆O₂ and a molecular weight of 496.97 g/mol. Its IUPAC name is 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 87056077
• Molecular Formula: C₂₅H₂₆ClFN₆O₂
• Molecular Weight: 496.97 g/mol
• Exact Mass: 496.18
• IUPAC Name: 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=C(C(N)=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(F)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C25H26ClFN6O2/c1-15(23(28)34)18-5-3-4-6-20(18)30-24-19(26)14-29-25(32-24)31-21-8-7-17(13-22(21)35-2)33-11-9-16(27)10-12-33/h3-8,13-14,16H,1,9-12H2,2H3,(H2,28,34)(H2,29,30,31,32)
• InChIKey: PAAKHQWOTAMVCC-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.97
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
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 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 87056077) is 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=C(C(N)=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(F)CC3)cc2OC)ncc1Cl.

What is the InChIKey of 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is PAAKHQWOTAMVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-15(23(28)34)18-5-3-4-6-20(18)30-24-19(26)14-29-25(32-24)31-21-8-7-17(13-22(21)35-2)33-11-9-16(27)10-12-33/h3-8,13-14,16H,1,9-12H2,2H3,(H2,28,34)(H2,29,30,31,32).

What are the key properties of 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 496.97 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-chloro-2-[4-(4-fluoropiperidin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 87056077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87056077 — identifiers, structure, computed properties (public domain)

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