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

C26H31F2N7O3S — CID 122669898

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

6-[3,4-difluoro-5-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 122669898) has the molecular formula C26H31F2N7O3S and a molecular weight of 559.64 g/mol. Its IUPAC name is 6-[3,4-difluoro-5-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]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-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 122669898
• Molecular Formula: C26H31F2N7O3S
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.22
• IUPAC Name: 6-[3,4-difluoro-5-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCN2CCN(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C26H31F2N7O3S/c1-18-20-17-31-26(25-29-6-3-7-30-25)32-22(20)5-9-35(18)19-15-21(27)24(28)23(16-19)38-14-4-8-33-10-12-34(13-11-33)39(2,36)37/h3,6-7,15-18H,4-5,8-14H2,1-2H3
• InChIKey: ROOJKHHDRHZJOI-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 104.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3,4-difluoro-5-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]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-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 122669898) is 6-[3,4-difluoro-5-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]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-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]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-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCN2CCN(S(C)(=O)=O)CC2)c1.

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

The InChIKey is ROOJKHHDRHZJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O3S/c1-18-20-17-31-26(25-29-6-3-7-30-25)32-22(20)5-9-35(18)19-15-21(27)24(28)23(16-19)38-14-4-8-33-10-12-34(13-11-33)39(2,36)37/h3,6-7,15-18H,4-5,8-14H2,1-2H3.

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

6-[3,4-difluoro-5-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 559.64 g/mol, XLogP of 2.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3,4-difluoro-5-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 122669898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).