6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C24H26F2N6O3S — CID 122669859

About 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 122669859) has the molecular formula C24H26F2N6O3S and a molecular weight of 516.57 g/mol. Its IUPAC name is 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 122669859
• Molecular Formula: C24H26F2N6O3S
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.18
• IUPAC Name: 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCC2CN(S(C)(=O)=O)C2)c1
• InChI: InChI=1S/C24H26F2N6O3S/c1-15-18-12-29-24(23-27-6-3-7-28-23)30-20(18)4-8-32(15)17-10-19(25)22(26)21(11-17)35-9-5-16-13-31(14-16)36(2,33)34/h3,6-7,10-12,15-16H,4-5,8-9,13-14H2,1-2H3
• InChIKey: ZONUREMRPPTFFV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 101.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 122669859) is 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCC2CN(S(C)(=O)=O)C2)c1.

What is the InChIKey of 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is ZONUREMRPPTFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O3S/c1-15-18-12-29-24(23-27-6-3-7-28-23)30-20(18)4-8-32(15)17-10-19(25)22(26)21(11-17)35-9-5-16-13-31(14-16)36(2,33)34/h3,6-7,10-12,15-16H,4-5,8-9,13-14H2,1-2H3.

What are the key properties of 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 516.57 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,4-difluoro-5-[2-(1-methylsulfonylazetidin-3-yl)ethoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 122669859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).