4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C37H35FN8O2 — CID 164922429

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 164922429) has the molecular formula C37H35FN8O2 and a molecular weight of 642.74 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 164922429
• Molecular Formula: C37H35FN8O2
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.29
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C5c7ccnn7C[C@@H]5C6)nc4c3F)c12
• InChI: InChI=1S/C37H35FN8O2/c1-2-21-5-3-6-22-13-26(47)14-27(30(21)22)32-31(38)33-28(16-39-32)35(44-18-24-7-8-25(19-44)41-24)43-36(42-33)48-20-37-10-4-12-45(37)34-23(15-37)17-46-29(34)9-11-40-46/h1,3,5-6,9,11,13-14,16,23-25,34,41,47H,4,7-8,10,12,15,17-20H2/t23-,24?,25?,34?,37?/m0/s1
• InChIKey: UPONQHXOIADSKG-OYYGAMMRSA-N
• XLogP: 4.80
• TPSA: 104.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 164922429) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C5c7ccnn7C[C@@H]5C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is UPONQHXOIADSKG-OYYGAMMRSA-N. The full InChI is InChI=1S/C37H35FN8O2/c1-2-21-5-3-6-22-13-26(47)14-27(30(21)22)32-31(38)33-28(16-39-32)35(44-18-24-7-8-25(19-44)41-24)43-36(42-33)48-20-37-10-4-12-45(37)34-23(15-37)17-46-29(34)9-11-40-46/h1,3,5-6,9,11,13-14,16,23-25,34,41,47H,4,7-8,10,12,15,17-20H2/t23-,24?,25?,34?,37?/m0/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 642.74 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(8S)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-dien-6-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 164922429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).