6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C25H29N5O3S — CID 46072899

About 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46072899) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 46072899
• Molecular Formula: C25H29N5O3S
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.20
• IUPAC Name: 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: Cc1cccc(S(=O)(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccccc4)c3C2)c1
• InChI: InChI=1S/C25H29N5O3S/c1-19-7-6-10-21(17-19)34(31,32)30-12-11-23-22(18-30)24(33-20-8-4-3-5-9-20)27-25(26-23)29-15-13-28(2)14-16-29/h3-10,17H,11-16,18H2,1-2H3
• InChIKey: HSUDYFBBIRPXGS-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 78.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46072899) is 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1cccc(S(=O)(=O)N2CCc3nc(N4CCN(C)CC4)nc(Oc4ccccc4)c3C2)c1.

What is the InChIKey of 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is HSUDYFBBIRPXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-19-7-6-10-21(17-19)34(31,32)30-12-11-23-22(18-30)24(33-20-8-4-3-5-9-20)27-25(26-23)29-15-13-28(2)14-16-29/h3-10,17H,11-16,18H2,1-2H3.

What are the key properties of 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 479.61 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methylphenyl)sulfonyl-2-(4-methylpiperazin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46072899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).