4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine

C33H43FN6O2 — CID 156645526

About 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine

4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine (PubChem CID 156645526) has the molecular formula C33H43FN6O2 and a molecular weight of 574.75 g/mol. Its IUPAC name is 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine
• PubChem CID: 156645526
• Molecular Formula: C33H43FN6O2
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.34
• IUPAC Name: 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine
• SMILES: CC.CN1CCCC1.COc1nc(N2CC3CCCCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C26H26FN5O2.C5H11N.C2H6/c1-34-26-30-24-21(25(31-26)32-13-16-7-3-4-8-17(14-32)29-16)12-28-23(22(24)27)20-11-18(33)10-15-6-2-5-9-19(15)20;1-6-4-2-3-5-6;1-2/h2,5-6,9-12,16-17,29,33H,3-4,7-8,13-14H2,1H3;2-5H2,1H3;1-2H3
• InChIKey: JPDNXFHKWYHMFH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine?

The IUPAC name of 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine (CID 156645526) is 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine.

What is the SMILES notation for 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine?

The canonical SMILES for 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine is CC.CN1CCCC1.COc1nc(N2CC3CCCCC(C2)N3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine?

The InChIKey is JPDNXFHKWYHMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2.C5H11N.C2H6/c1-34-26-30-24-21(25(31-26)32-13-16-7-3-4-8-17(14-32)29-16)12-28-23(22(24)27)20-11-18(33)10-15-6-2-5-9-19(15)20;1-6-4-2-3-5-6;1-2/h2,5-6,9-12,16-17,29,33H,3-4,7-8,13-14H2,1H3;2-5H2,1H3;1-2H3.

What are the key properties of 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine?

4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine has a molecular weight of 574.75 g/mol, XLogP of 6.16, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(8,10-diazabicyclo[4.3.1]decan-8-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;ethane;1-methylpyrrolidine is sourced from PubChem (CID 156645526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).