6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H26FN7O2S — CID 139367435

About 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 139367435) has the molecular formula C23H26FN7O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 139367435
• Molecular Formula: C23H26FN7O2S
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.19
• IUPAC Name: 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1c2cnc(-c3ccccn3)nc2CCN1c1cc(N2CCN(S(C)(=O)=O)CC2)cc(F)n1
• InChI: InChI=1S/C23H26FN7O2S/c1-16-18-15-26-23(20-5-3-4-7-25-20)27-19(18)6-8-31(16)22-14-17(13-21(24)28-22)29-9-11-30(12-10-29)34(2,32)33/h3-5,7,13-16H,6,8-12H2,1-2H3
• InChIKey: GRJXDTICJBTAPW-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 95.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 139367435) is 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ccccn3)nc2CCN1c1cc(N2CCN(S(C)(=O)=O)CC2)cc(F)n1.

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

The InChIKey is GRJXDTICJBTAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2S/c1-16-18-15-26-23(20-5-3-4-7-25-20)27-19(18)6-8-31(16)22-14-17(13-21(24)28-22)29-9-11-30(12-10-29)34(2,32)33/h3-5,7,13-16H,6,8-12H2,1-2H3.

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

6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 483.57 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 139367435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).