(5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid

C17H28N4O4S — CID 91327643

IUPAC(5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid
SMILESCC(C)S(=O)(=O)N1CCN(c2ccnc([C@H](C)CCCC(=O)O)n2)CC1
InChIInChI=1S/C17H28N4O4S/c1-13(2)26(24,25)21-11-9-20(10-12-21)15-7-8-18-17(19-15)14(3)5-4-6-16(22)23/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyGKBIBBNHUPFVBL-CQSZACIVSA-N
MW384.50 g/mol
LogP1.70
Rot. Bonds8

About (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid

(5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid (PubChem CID 91327643) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid.

Molecular Properties

Compound Name(5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid
PubChem CID91327643
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid
SMILESCC(C)S(=O)(=O)N1CCN(c2ccnc([C@H](C)CCCC(=O)O)n2)CC1
InChIInChI=1S/C17H28N4O4S/c1-13(2)26(24,25)21-11-9-20(10-12-21)15-7-8-18-17(19-15)14(3)5-4-6-16(22)23/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyGKBIBBNHUPFVBL-CQSZACIVSA-N
XLogP1.70
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid?
The IUPAC name of (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid (CID 91327643) is (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid.
What is the SMILES notation for (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid?
The canonical SMILES for (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid is CC(C)S(=O)(=O)N1CCN(c2ccnc([C@H](C)CCCC(=O)O)n2)CC1.
What is the InChIKey of (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid?
The InChIKey is GKBIBBNHUPFVBL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-13(2)26(24,25)21-11-9-20(10-12-21)15-7-8-18-17(19-15)14(3)5-4-6-16(22)23/h7-8,13-14H,4-6,9-12H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid?
(5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid has a molecular weight of 384.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)pyrimidin-2-yl]hexanoic acid is sourced from PubChem (CID 91327643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).