4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine

C33H38F2N6 — CID 156645600

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine (PubChem CID 156645600) has the molecular formula C33H38F2N6 and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine
• PubChem CID: 156645600
• Molecular Formula: C33H38F2N6
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.31
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine
• SMILES: CCN1CCCC1(CC)CCc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(F)c34)c(F)c2n1
• InChI: InChI=1S/C33H38F2N6/c1-3-33(15-7-17-41(33)4-2)16-14-27-38-31-25(32(39-27)40-19-22-12-13-23(20-40)37-22)18-36-30(29(31)35)24-10-5-8-21-9-6-11-26(34)28(21)24/h5-6,8-11,18,22-23,37H,3-4,7,12-17,19-20H2,1-2H3
• InChIKey: WOSQSLRVXWGPHU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 57.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine (CID 156645600) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine is CCN1CCCC1(CC)CCc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(F)c34)c(F)c2n1.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine?

The InChIKey is WOSQSLRVXWGPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N6/c1-3-33(15-7-17-41(33)4-2)16-14-27-38-31-25(32(39-27)40-19-22-12-13-23(20-40)37-22)18-36-30(29(31)35)24-10-5-8-21-9-6-11-26(34)28(21)24/h5-6,8-11,18,22-23,37H,3-4,7,12-17,19-20H2,1-2H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 556.71 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).