4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C30H26F2N6O2 — CID 164521388

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 164521388) has the molecular formula C30H26F2N6O2 and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 164521388
• Molecular Formula: C30H26F2N6O2
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCc4ccc(F)cn4)nc3c2F)c2ccccc2c1
• InChI: InChI=1S/C30H26F2N6O2/c31-18-5-6-19(33-13-18)9-10-40-30-36-28-25(29(37-30)38-15-20-7-8-21(16-38)35-20)14-34-27(26(28)32)24-12-22(39)11-17-3-1-2-4-23(17)24/h1-6,11-14,20-21,35,39H,7-10,15-16H2/t20-,21+
• InChIKey: QKBYKAWFDXYCJQ-OYRHEFFESA-N
• XLogP: 4.79
• TPSA: 96.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 164521388) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OCCc4ccc(F)cn4)nc3c2F)c2ccccc2c1.

What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is QKBYKAWFDXYCJQ-OYRHEFFESA-N. The full InChI is InChI=1S/C30H26F2N6O2/c31-18-5-6-19(33-13-18)9-10-40-30-36-28-25(29(37-30)38-15-20-7-8-21(16-38)35-20)14-34-27(26(28)32)24-12-22(39)11-17-3-1-2-4-23(17)24/h1-6,11-14,20-21,35,39H,7-10,15-16H2/t20-,21+.

What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 540.57 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[2-(5-fluoro-2-pyridinyl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 164521388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).