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

C24H23ClFN5O4 — CID 156532211

About 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)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-(oxetan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 156532211) has the molecular formula C24H23ClFN5O4 and a molecular weight of 499.93 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)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-(oxetan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 156532211
• Molecular Formula: C24H23ClFN5O4
• Molecular Weight: 499.93 g/mol
• Exact Mass: 499.14
• IUPAC Name: 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)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(OCC5COC5)c(Cl)c4F)c3n2)C1
• InChI: InChI=1S/C24H23ClFN5O4/c1-2-20(32)31-8-7-15(9-31)35-19-6-4-17-23(30-19)24(28-13-27-17)29-16-3-5-18(21(25)22(16)26)34-12-14-10-33-11-14/h2-6,13-15H,1,7-12H2,(H,27,28,29)/t15-/m0/s1
• InChIKey: OVQVPDCKANYXBJ-HNNXBMFYSA-N
• XLogP: 3.75
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.93
LogP ≤ 5	3.75
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-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)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-(oxetan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one (CID 156532211) is 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)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-(oxetan-3-ylmethoxy)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-(oxetan-3-ylmethoxy)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(OCC5COC5)c(Cl)c4F)c3n2)C1.

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

The InChIKey is OVQVPDCKANYXBJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClFN5O4/c1-2-20(32)31-8-7-15(9-31)35-19-6-4-17-23(30-19)24(28-13-27-17)29-16-3-5-18(21(25)22(16)26)34-12-14-10-33-11-14/h2-6,13-15H,1,7-12H2,(H,27,28,29)/t15-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)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-(oxetan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 499.93 g/mol, XLogP of 3.75, 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-[3-chloro-2-fluoro-4-(oxetan-3-ylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156532211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).