1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

C26H26ClF2N5O2 — CID 160628211

About 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 160628211) has the molecular formula C26H26ClF2N5O2 and a molecular weight of 513.98 g/mol. Its IUPAC name is 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

• Compound Name: 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
• PubChem CID: 160628211
• Molecular Formula: C26H26ClF2N5O2
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
• SMILES: C=CC(=O)Cc1cccc(CNc2nc(Nc3cc(F)c(N4CCC(O)CC4)c(F)c3)ncc2Cl)c1
• InChI: InChI=1S/C26H26ClF2N5O2/c1-2-19(35)11-16-4-3-5-17(10-16)14-30-25-21(27)15-31-26(33-25)32-18-12-22(28)24(23(29)13-18)34-8-6-20(36)7-9-34/h2-5,10,12-13,15,20,36H,1,6-9,11,14H2,(H2,30,31,32,33)
• InChIKey: RHOUFOCGZCPBHU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?

The IUPAC name of 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (CID 160628211) is 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

What is the SMILES notation for 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?

The canonical SMILES for 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(CNc2nc(Nc3cc(F)c(N4CCC(O)CC4)c(F)c3)ncc2Cl)c1.

What is the InChIKey of 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?

The InChIKey is RHOUFOCGZCPBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2N5O2/c1-2-19(35)11-16-4-3-5-17(10-16)14-30-25-21(27)15-31-26(33-25)32-18-12-22(28)24(23(29)13-18)34-8-6-20(36)7-9-34/h2-5,10,12-13,15,20,36H,1,6-9,11,14H2,(H2,30,31,32,33).

What are the key properties of 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?

1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 513.98 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[5-chloro-2-[3,5-difluoro-4-(4-hydroxypiperidin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 160628211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).