1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C26H22ClFN6O3 — CID 156504936

About 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156504936) has the molecular formula C26H22ClFN6O3 and a molecular weight of 520.95 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 156504936
• Molecular Formula: C26H22ClFN6O3
• Molecular Weight: 520.95 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1
• InChI: InChI=1S/C26H22ClFN6O3/c1-2-24(35)34-11-10-18(13-34)37-23-9-7-20-25(33-23)26(30-15-29-20)32-16-6-8-21(19(27)12-16)36-14-17-4-3-5-22(28)31-17/h2-9,12,15,18H,1,10-11,13-14H2,(H,29,30,32)
• InChIKey: WZAKJUFQMQDWJQ-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 102.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.95
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 156504936) is 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2ccc3ncnc(Nc4ccc(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1.

What is the InChIKey of 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WZAKJUFQMQDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O3/c1-2-24(35)34-11-10-18(13-34)37-23-9-7-20-25(33-23)26(30-15-29-20)32-16-6-8-21(19(27)12-16)36-14-17-4-3-5-22(28)31-17/h2-9,12,15,18H,1,10-11,13-14H2,(H,29,30,32).

What are the key properties of 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 520.95 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156504936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).