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

C26H23ClFN7O2 — CID 156505433

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

1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156505433) has the molecular formula C26H23ClFN7O2 and a molecular weight of 519.97 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 156505433
• Molecular Formula: C26H23ClFN7O2
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1
• InChI: InChI=1S/C26H23ClFN7O2/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,32,34)(H,29,30,33)/t17-/m0/s1
• InChIKey: HLZHRMDNXWSLOR-KRWDZBQOSA-N
• XLogP: 4.73
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
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-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 156505433) is 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)n5)c(Cl)c4)c3n2)C1.

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

The InChIKey is HLZHRMDNXWSLOR-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23ClFN7O2/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,32,34)(H,29,30,33)/t17-/m0/s1.

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

1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 519.97 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[[4-[3-chloro-4-[(6-fluoro-2-pyridinyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156505433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).