[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate

C26H25N3O3S — CID 87560832

IUPAC[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)cc1
InChIInChI=1S/C26H25N3O3S/c1-19-6-10-24(11-7-19)33(30,31)32-18-20-13-15-29(17-20)26-27-14-12-25(28-26)23-9-8-21-4-2-3-5-22(21)16-23/h2-12,14,16,20H,13,15,17-18H2,1H3/t20-/m1/s1
InChIKeyCNZQESXLTXHINF-HXUWFJFHSA-N
MW459.57 g/mol
LogP4.84
Rot. Bonds6

About [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate

[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 87560832) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID87560832
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)cc1
InChIInChI=1S/C26H25N3O3S/c1-19-6-10-24(11-7-19)33(30,31)32-18-20-13-15-29(17-20)26-27-14-12-25(28-26)23-9-8-21-4-2-3-5-22(21)16-23/h2-12,14,16,20H,13,15,17-18H2,1H3/t20-/m1/s1
InChIKeyCNZQESXLTXHINF-HXUWFJFHSA-N
XLogP4.84
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate 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 [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate (CID 87560832) is [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H]2CCN(c3nccc(-c4ccc5ccccc5c4)n3)C2)cc1.
What is the InChIKey of [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is CNZQESXLTXHINF-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-19-6-10-24(11-7-19)33(30,31)32-18-20-13-15-29(17-20)26-27-14-12-25(28-26)23-9-8-21-4-2-3-5-22(21)16-23/h2-12,14,16,20H,13,15,17-18H2,1H3/t20-/m1/s1.
What are the key properties of [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate?
[(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 459.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-naphthalen-2-ylpyrimidin-2-yl)pyrrolidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87560832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).