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

C25H30FN7O2S — CID 139381175

About 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyridin-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-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 139381175) has the molecular formula C25H30FN7O2S and a molecular weight of 511.63 g/mol. Its IUPAC name is 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyridin-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-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 139381175
• Molecular Formula: C25H30FN7O2S
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.22
• IUPAC Name: 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-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)C(C)(C)C2)cc(F)n1
• InChI: InChI=1S/C25H30FN7O2S/c1-17-19-15-28-24(21-7-5-6-9-27-21)29-20(19)8-10-32(17)23-14-18(13-22(26)30-23)31-11-12-33(36(4,34)35)25(2,3)16-31/h5-7,9,13-15,17H,8,10-12,16H2,1-4H3
• InChIKey: HATCVLJMLJBRNS-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 95.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.06
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-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyridin-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-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 139381175) is 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyridin-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-pyridin-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-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1c2cnc(-c3ccccn3)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-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is HATCVLJMLJBRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O2S/c1-17-19-15-28-24(21-7-5-6-9-27-21)29-20(19)8-10-32(17)23-14-18(13-22(26)30-23)31-11-12-33(36(4,34)35)25(2,3)16-31/h5-7,9,13-15,17H,8,10-12,16H2,1-4H3.

What are the key properties of 6-[4-(3,3-dimethyl-4-methylsulfonylpiperazin-1-yl)-6-fluoro-2-pyridinyl]-5-methyl-2-pyridin-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-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 511.63 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 139381175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).