N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine

C20H26N4O2S — CID 69414535

IUPACN-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine
SMILESO=S(=O)(CCc1ccccc1)N1[C@@H]2CC[C@H]1CC(CNc1ncccn1)C2
InChIInChI=1S/C20H26N4O2S/c25-27(26,12-9-16-5-2-1-3-6-16)24-18-7-8-19(24)14-17(13-18)15-23-20-21-10-4-11-22-20/h1-6,10-11,17-19H,7-9,12-15H2,(H,21,22,23)/t17?,18-,19+
InChIKeyKZHUBPVTOHXQFS-YQQQUEKLSA-N
MW386.52 g/mol
LogP2.70
Rot. Bonds7

About N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine

N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine (PubChem CID 69414535) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine
PubChem CID69414535
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC NameN-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine
SMILESO=S(=O)(CCc1ccccc1)N1[C@@H]2CC[C@H]1CC(CNc1ncccn1)C2
InChIInChI=1S/C20H26N4O2S/c25-27(26,12-9-16-5-2-1-3-6-16)24-18-7-8-19(24)14-17(13-18)15-23-20-21-10-4-11-22-20/h1-6,10-11,17-19H,7-9,12-15H2,(H,21,22,23)/t17?,18-,19+
InChIKeyKZHUBPVTOHXQFS-YQQQUEKLSA-N
XLogP2.70
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine (CID 69414535) is N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine is O=S(=O)(CCc1ccccc1)N1[C@@H]2CC[C@H]1CC(CNc1ncccn1)C2.
What is the InChIKey of N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine?
The InChIKey is KZHUBPVTOHXQFS-YQQQUEKLSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-27(26,12-9-16-5-2-1-3-6-16)24-18-7-8-19(24)14-17(13-18)15-23-20-21-10-4-11-22-20/h1-6,10-11,17-19H,7-9,12-15H2,(H,21,22,23)/t17?,18-,19+.
What are the key properties of N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine?
N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine has a molecular weight of 386.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 69414535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).