(1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol

C26H24ClFN6O — CID 164521341

About (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol

(1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol (PubChem CID 164521341) has the molecular formula C26H24ClFN6O and a molecular weight of 490.97 g/mol. Its IUPAC name is (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol.

Molecular Properties

• Compound Name: (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
• PubChem CID: 164521341
• Molecular Formula: C26H24ClFN6O
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.17
• IUPAC Name: (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
• SMILES: O[C@@H]1C[C@@H]2CN(c3nc(N4CCC4)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@H]1N2
• InChI: InChI=1S/C26H24ClFN6O/c27-18-7-2-5-14-4-1-6-16(21(14)18)23-22(28)24-17(11-29-23)25(32-26(31-24)33-8-3-9-33)34-12-15-10-20(35)19(13-34)30-15/h1-2,4-7,11,15,19-20,30,35H,3,8-10,12-13H2/t15-,19-,20-/m1/s1
• InChIKey: XAAFODLVQVPASG-CDHQVMDDSA-N
• XLogP: 3.76
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?

The IUPAC name of (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol (CID 164521341) is (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol.

What is the SMILES notation for (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?

The canonical SMILES for (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol is O[C@@H]1C[C@@H]2CN(c3nc(N4CCC4)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@H]1N2.

What is the InChIKey of (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?

The InChIKey is XAAFODLVQVPASG-CDHQVMDDSA-N. The full InChI is InChI=1S/C26H24ClFN6O/c27-18-7-2-5-14-4-1-6-16(21(14)18)23-22(28)24-17(11-29-23)25(32-26(31-24)33-8-3-9-33)34-12-15-10-20(35)19(13-34)30-15/h1-2,4-7,11,15,19-20,30,35H,3,8-10,12-13H2/t15-,19-,20-/m1/s1.

What are the key properties of (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol?

(1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol has a molecular weight of 490.97 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 164521341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).