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

C24H22ClF2N5O3 — CID 166538373

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

1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166538373) has the molecular formula C24H22ClF2N5O3 and a molecular weight of 501.92 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 166538373
• Molecular Formula: C24H22ClF2N5O3
• Molecular Weight: 501.92 g/mol
• Exact Mass: 501.14
• IUPAC Name: 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5(F)CC5)c(Cl)c4F)c3n2)C1
• InChI: InChI=1S/C24H22ClF2N5O3/c1-2-19(33)32-10-7-14(11-32)35-18-6-4-16-22(31-18)23(29-13-28-16)30-15-3-5-17(20(25)21(15)26)34-12-24(27)8-9-24/h2-6,13-14H,1,7-12H2,(H,28,29,30)/t14-/m0/s1
• InChIKey: KYXMXNDRYKNJBN-AWEZNQCLSA-N
• XLogP: 4.61
• TPSA: 89.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.92
LogP ≤ 5	4.61
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-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 166538373) is 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5(F)CC5)c(Cl)c4F)c3n2)C1.

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

The InChIKey is KYXMXNDRYKNJBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22ClF2N5O3/c1-2-19(33)32-10-7-14(11-32)35-18-6-4-16-22(31-18)23(29-13-28-16)30-15-3-5-17(20(25)21(15)26)34-12-24(27)8-9-24/h2-6,13-14H,1,7-12H2,(H,28,29,30)/t14-/m0/s1.

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

1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 501.92 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-[(1-fluorocyclopropyl)methoxy]anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).