2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile

C32H32FN7O2 — CID 163543219

About 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile

2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile (PubChem CID 163543219) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile
• PubChem CID: 163543219
• Molecular Formula: C32H32FN7O2
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile
• SMILES: Cc1cccc2cccc(-c3ncc4c(N5C=C(CC#N)NCC5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12
• InChI: InChI=1S/C32H32FN7O2/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/h2-3,5-8,16-17,23-24,35H,4,9,11-15,18-19H2,1H3/t23-,24-/m0/s1
• InChIKey: FCWIGRHXSLBIDH-ZEQRLZLVSA-N
• XLogP: 4.70
• 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	565.65
LogP ≤ 5	4.70
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-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

The IUPAC name of 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile (CID 163543219) is 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile.

What is the SMILES notation for 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

The canonical SMILES for 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile is Cc1cccc2cccc(-c3ncc4c(N5C=C(CC#N)NCC5)nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4c3F)c12.

What is the InChIKey of 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

The InChIKey is FCWIGRHXSLBIDH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H32FN7O2/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/h2-3,5-8,16-17,23-24,35H,4,9,11-15,18-19H2,1H3/t23-,24-/m0/s1.

What are the key properties of 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile?

2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile has a molecular weight of 565.65 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-2,3-dihydro-1H-pyrazin-6-yl]acetonitrile is sourced from PubChem (CID 163543219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).