2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C₃₂H₃₄FN₇O₂ — CID 155211294

About 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 155211294) has the molecular formula C₃₂H₃₄FN₇O₂ and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• PubChem CID: 155211294
• Molecular Formula: C₃₂H₃₄FN₇O₂
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.28
• IUPAC Name: 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12
• InChI: InChI=1S/C32H34FN7O2/c1-20-5-2-6-21-7-3-8-25(27(20)21)29-28(33)30-26(16-36-29)31(40-13-11-35-22(17-40)9-10-34)38-32(37-30)41-14-4-12-39-18-24-15-23(39)19-42-24/h2-3,5-8,16,22-24,35H,4,9,11-15,17-19H2,1H3/t22-,23-,24-/m0/s1
• InChIKey: UAAXLANORFEXNS-HJOGWXRNSA-N
• XLogP: 4.23
• TPSA: 99.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 155211294) is 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(-c3ncc4c(N5CCN[C@@H](CC#N)C5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12.

What is the InChIKey of 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

The InChIKey is UAAXLANORFEXNS-HJOGWXRNSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-20-5-2-6-21-7-3-8-25(27(20)21)29-28(33)30-26(16-36-29)31(40-13-11-35-22(17-40)9-10-34)38-32(37-30)41-14-4-12-39-18-24-15-23(39)19-42-24/h2-3,5-8,16,22-24,35H,4,9,11-15,17-19H2,1H3/t22-,23-,24-/m0/s1.

What are the key properties of 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 567.67 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-fluoro-7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155211294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155211294 — identifiers, structure, computed properties (public domain)

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