1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

C30H28FN9O2 — CID 166544369

About 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one

1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166544369) has the molecular formula C30H28FN9O2 and a molecular weight of 565.61 g/mol. Its IUPAC name is 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166544369
• Molecular Formula: C30H28FN9O2
• Molecular Weight: 565.61 g/mol
• Exact Mass: 565.23
• IUPAC Name: 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@@H]1C1CC1
• InChI: InChI=1S/C30H28FN9O2/c1-3-28(41)39-11-10-38(15-24(39)19-4-5-19)26-7-6-22-29(37-26)30(34-16-32-22)36-23-12-18(2)25(14-21(23)31)42-20-8-9-40-27(13-20)33-17-35-40/h3,6-9,12-14,16-17,19,24H,1,4-5,10-11,15H2,2H3,(H,32,34,36)/t24-/m1/s1
• InChIKey: BHYDIIBAKNSUNY-XMMPIXPASA-N
• XLogP: 4.66
• TPSA: 113.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one (CID 166544369) is 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ccc3ncnc(Nc4cc(C)c(Oc5ccn6ncnc6c5)cc4F)c3n2)C[C@@H]1C1CC1.

What is the InChIKey of 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is BHYDIIBAKNSUNY-XMMPIXPASA-N. The full InChI is InChI=1S/C30H28FN9O2/c1-3-28(41)39-11-10-38(15-24(39)19-4-5-19)26-7-6-22-29(37-26)30(34-16-32-22)36-23-12-18(2)25(14-21(23)31)42-20-8-9-40-27(13-20)33-17-35-40/h3,6-9,12-14,16-17,19,24H,1,4-5,10-11,15H2,2H3,(H,32,34,36)/t24-/m1/s1.

What are the key properties of 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one?

1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 565.61 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-cyclopropyl-4-[4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166544369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).