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

C26H22ClFN7O2- — CID 156797250

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

[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide (PubChem CID 156797250) has the molecular formula C26H22ClFN7O2- and a molecular weight of 518.96 g/mol. Its IUPAC name is [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide.

Molecular Properties

• Compound Name: [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide
• PubChem CID: 156797250
• Molecular Formula: C26H22ClFN7O2-
• Molecular Weight: 518.96 g/mol
• Exact Mass: 518.15
• IUPAC Name: [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide
• SMILES: C=CC(=O)N1CCC([N-]c2ccc3ncnc(Nc4ccc(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1
• InChI: InChI=1S/C26H22ClFN7O2/c1-2-24(36)35-11-10-17(13-35)32-23-9-7-20-25(34-23)26(30-15-29-20)33-16-6-8-21(19(27)12-16)37-14-18-4-3-5-22(28)31-18/h2-9,12,15,17H,1,10-11,13-14H2,(H-,29,30,32,33,34)/q-1
• InChIKey: DLZDCRLEYFLRJD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 107.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.96
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide?

The IUPAC name of [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide (CID 156797250) is [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide.

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

The canonical SMILES for [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide is C=CC(=O)N1CCC([N-]c2ccc3ncnc(Nc4ccc(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1.

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

The InChIKey is DLZDCRLEYFLRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN7O2/c1-2-24(36)35-11-10-17(13-35)32-23-9-7-20-25(34-23)26(30-15-29-20)33-16-6-8-21(19(27)12-16)37-14-18-4-3-5-22(28)31-18/h2-9,12,15,17H,1,10-11,13-14H2,(H-,29,30,32,33,34)/q-1.

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

[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide has a molecular weight of 518.96 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]-(1-prop-2-enoylpyrrolidin-3-yl)azanide is sourced from PubChem (CID 156797250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).