1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

C25H24F3N5O4 — CID 166538474

About 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166538474) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166538474
• Molecular Formula: C25H24F3N5O4
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.18
• IUPAC Name: 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Oc2nc3c(Nc4ccc(OC[C@@H]5CCCO5)c(F)c4F)ncnc3cc2F)C1
• InChI: InChI=1S/C25H24F3N5O4/c1-2-20(34)33-8-7-14(11-33)37-25-16(26)10-18-23(32-25)24(30-13-29-18)31-17-5-6-19(22(28)21(17)27)36-12-15-4-3-9-35-15/h2,5-6,10,13-15H,1,3-4,7-9,11-12H2,(H,29,30,31)/t14-,15-/m0/s1
• InChIKey: VIXQUMAQIIPQQT-GJZGRUSLSA-N
• XLogP: 3.91
• TPSA: 98.70 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	515.49
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 166538474) is 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2nc3c(Nc4ccc(OC[C@@H]5CCCO5)c(F)c4F)ncnc3cc2F)C1.

What is the InChIKey of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is VIXQUMAQIIPQQT-GJZGRUSLSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-2-20(34)33-8-7-14(11-33)37-25-16(26)10-18-23(32-25)24(30-13-29-18)31-17-5-6-19(22(28)21(17)27)36-12-15-4-3-9-35-15/h2,5-6,10,13-15H,1,3-4,7-9,11-12H2,(H,29,30,31)/t14-,15-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 515.49 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-[2,3-difluoro-4-[[(2S)-oxolan-2-yl]methoxy]anilino]-7-fluoropyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).