2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C37H44FN7O2 — CID 165008432

About 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 165008432) has the molecular formula C37H44FN7O2 and a molecular weight of 637.80 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 165008432
• Molecular Formula: C37H44FN7O2
• Molecular Weight: 637.80 g/mol
• Exact Mass: 637.35
• IUPAC Name: 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cccc2cccc(N3CCc4c(nc(OCCCN5C[C@H]6CC[C@@H]5C6)nc4N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)C3)c12
• InChI: InChI=1S/C37H44FN7O2/c1-26-6-2-7-28-8-3-9-33(35(26)28)43-18-14-31-32(25-43)40-37(47-21-5-17-42-23-27-11-12-29(42)22-27)41-36(31)44-19-20-45(30(24-44)13-16-39)34(46)10-4-15-38/h2-4,6-10,27,29-30H,5,11-15,17-25H2,1H3/b10-4+/t27-,29+,30-/m0/s1
• InChIKey: YGQQHDAYNDVZHD-LNKVDEIISA-N
• XLogP: 5.21
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.80
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 165008432) is 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OCCCN5C[C@H]6CC[C@@H]5C6)nc4N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)C3)c12.

What is the InChIKey of 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is YGQQHDAYNDVZHD-LNKVDEIISA-N. The full InChI is InChI=1S/C37H44FN7O2/c1-26-6-2-7-28-8-3-9-33(35(26)28)43-18-14-31-32(25-43)40-37(47-21-5-17-42-23-27-11-12-29(42)22-27)41-36(31)44-19-20-45(30(24-44)13-16-39)34(46)10-4-15-38/h2-4,6-10,27,29-30H,5,11-15,17-25H2,1H3/b10-4+/t27-,29+,30-/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 637.80 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 165008432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).