1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one

C28H25ClFN5O3 — CID 53358244

About 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 53358244) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 53358244
• Molecular Formula: C28H25ClFN5O3
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.16
• IUPAC Name: 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cc(-c3cncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)on2)CC1
• InChI: InChI=1S/C28H25ClFN5O3/c1-2-27(36)35-10-8-19(9-11-35)24-14-26(38-34-24)22-15-31-17-32-28(22)33-21-6-7-25(23(29)13-21)37-16-18-4-3-5-20(30)12-18/h2-7,12-15,17,19H,1,8-11,16H2,(H,31,32,33)
• InChIKey: DNCOKZVRCBEPJT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 93.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
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 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 53358244) is 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(-c3cncnc3Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)on2)CC1.

What is the InChIKey of 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DNCOKZVRCBEPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-2-27(36)35-10-8-19(9-11-35)24-14-26(38-34-24)22-15-31-17-32-28(22)33-21-6-7-25(23(29)13-21)37-16-18-4-3-5-20(30)12-18/h2-7,12-15,17,19H,1,8-11,16H2,(H,31,32,33).

What are the key properties of 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 533.99 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-5-yl]-1,2-oxazol-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 53358244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).