5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one

C26H39N5O4S — CID 142170300

About 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one

5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 142170300) has the molecular formula C26H39N5O4S and a molecular weight of 517.70 g/mol. Its IUPAC name is 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
• PubChem CID: 142170300
• Molecular Formula: C26H39N5O4S
• Molecular Weight: 517.70 g/mol
• Exact Mass: 517.27
• IUPAC Name: 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one
• SMILES: CCCCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(CCCC)n(C(C)CNC(C)C)nc2c(=O)[nH]1
• InChI: InChI=1S/C26H39N5O4S/c1-7-9-11-21-23-24(30-31(21)18(5)16-27-17(3)4)26(32)29-25(28-23)20-15-19(36(6,33)34)12-13-22(20)35-14-10-8-2/h12-13,15,17-18,27H,7-11,14,16H2,1-6H3,(H,28,29,32)
• InChIKey: UUQWZKFEMXJPLV-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.70
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The IUPAC name of 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one (CID 142170300) is 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The canonical SMILES for 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is CCCCOc1ccc(S(C)(=O)=O)cc1-c1nc2c(CCCC)n(C(C)CNC(C)C)nc2c(=O)[nH]1.

What is the InChIKey of 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?

The InChIKey is UUQWZKFEMXJPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O4S/c1-7-9-11-21-23-24(30-31(21)18(5)16-27-17(3)4)26(32)29-25(28-23)20-15-19(36(6,33)34)12-13-22(20)35-14-10-8-2/h12-13,15,17-18,27H,7-11,14,16H2,1-6H3,(H,28,29,32).

What are the key properties of 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one?

5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 517.70 g/mol, XLogP of 4.27, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-butoxy-5-methylsulfonylphenyl)-3-butyl-2-[1-(propan-2-ylamino)propan-2-yl]-6H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 142170300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).