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

C24H29FN8O2S — CID 139381339

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

6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 139381339) has the molecular formula C24H29FN8O2S and a molecular weight of 512.62 g/mol. Its IUPAC name is 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 139381339
• Molecular Formula: C24H29FN8O2S
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.21
• IUPAC Name: 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCN(S(C)(=O)=O)C(C)(C)C2)cc(F)n1
• InChI: InChI=1S/C24H29FN8O2S/c1-16-18-14-28-23(22-26-7-5-8-27-22)29-19(18)6-9-32(16)21-13-17(12-20(25)30-21)31-10-11-33(36(4,34)35)24(2,3)15-31/h5,7-8,12-14,16H,6,9-11,15H2,1-4H3
• InChIKey: QXAHZVMZGKFCCR-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 108.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 139381339) is 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCN(S(C)(=O)=O)C(C)(C)C2)cc(F)n1.

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

The InChIKey is QXAHZVMZGKFCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O2S/c1-16-18-14-28-23(22-26-7-5-8-27-22)29-19(18)6-9-32(16)21-13-17(12-20(25)30-21)31-10-11-33(36(4,34)35)24(2,3)15-31/h5,7-8,12-14,16H,6,9-11,15H2,1-4H3.

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

6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 512.62 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 139381339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).