Psb-601

Name: Psb-601 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₅H₂₈N₆O₄S — CID 11605883

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC8-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

SMILESCCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O

InChIInChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)

InChIKeyHHNGYTVWOXXKET-UHFFFAOYSA-N

MW508.60 g/mol

LogP2.00

Rot. Bonds7

About Psb-601

Psb-601 (PubChem CID 11605883) has the molecular formula C₂₅H₂₈N₆O₄S and a molecular weight of 508.60 g/mol. Its IUPAC name is 8-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name	Psb-601
PubChem CID	11605883
Molecular Formula	C₂₅H₂₈N₆O₄S
Molecular Weight	508.60 g/mol
Exact Mass	508.19
IUPAC Name	8-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione
SMILES	CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChI	InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)
InChIKey	HHNGYTVWOXXKET-UHFFFAOYSA-N
XLogP	2.00
TPSA	124.16 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Psb-601?

The IUPAC name of Psb-601 (CID 11605883) is 8-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione.

What is the SMILES notation for Psb-601?

The canonical SMILES for Psb-601 is CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O.

What is the InChIKey of Psb-601?

The InChIKey is HHNGYTVWOXXKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33).

What are the key properties of Psb-601?

Psb-601 has a molecular weight of 508.60 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Psb-601 is sourced from PubChem (CID 11605883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 11605883 — identifiers, structure, computed properties (public domain)

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