7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine

C27H23ClFN7O — CID 156645429

About 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 156645429) has the molecular formula C27H23ClFN7O and a molecular weight of 515.98 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine
• PubChem CID: 156645429
• Molecular Formula: C27H23ClFN7O
• Molecular Weight: 515.98 g/mol
• Exact Mass: 515.16
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine
• SMILES: Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CC(C3)N4)nc(OCCn3cccn3)nc12
• InChI: InChI=1S/C27H23ClFN7O/c28-21-7-2-5-16-4-1-6-19(22(16)21)24-23(29)25-20(13-30-24)26(35-14-17-12-18(15-35)32-17)34-27(33-25)37-11-10-36-9-3-8-31-36/h1-9,13,17-18,32H,10-12,14-15H2
• InChIKey: ZSDXRDHPYIGGRA-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.98
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine (CID 156645429) is 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine is Fc1c(-c2cccc3cccc(Cl)c23)ncc2c(N3CC4CC(C3)N4)nc(OCCn3cccn3)nc12.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine?

The InChIKey is ZSDXRDHPYIGGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN7O/c28-21-7-2-5-16-4-1-6-19(22(16)21)24-23(29)25-20(13-30-24)26(35-14-17-12-18(15-35)32-17)34-27(33-25)37-11-10-36-9-3-8-31-36/h1-9,13,17-18,32H,10-12,14-15H2.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 515.98 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(2-pyrazol-1-ylethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).