(1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C19H29ClN4O4S — CID 155230034

IUPAC(1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(OCC3COC3)n1)C2
InChIInChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-14-5-4-6-15(24)8-16(7-14)23(2)19-21-17(20)9-18(22-19)28-12-13-10-27-11-13/h9,13-16H,3-8,10-12H2,1-2H3/t14-,15+,16?
InChIKeyGVTKMLRICQOFOJ-XYPWUTKMSA-N
MW444.99 g/mol
LogP2.33
Rot. Bonds7

About (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine

(1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 155230034) has the molecular formula C19H29ClN4O4S and a molecular weight of 444.99 g/mol. Its IUPAC name is (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID155230034
Molecular FormulaC19H29ClN4O4S
Molecular Weight444.99 g/mol
Exact Mass444.16
IUPAC Name(1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(OCC3COC3)n1)C2
InChIInChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-14-5-4-6-15(24)8-16(7-14)23(2)19-21-17(20)9-18(22-19)28-12-13-10-27-11-13/h9,13-16H,3-8,10-12H2,1-2H3/t14-,15+,16?
InChIKeyGVTKMLRICQOFOJ-XYPWUTKMSA-N
XLogP2.33
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 155230034) is (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CCS(=O)(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(OCC3COC3)n1)C2.
What is the InChIKey of (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is GVTKMLRICQOFOJ-XYPWUTKMSA-N. The full InChI is InChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-14-5-4-6-15(24)8-16(7-14)23(2)19-21-17(20)9-18(22-19)28-12-13-10-27-11-13/h9,13-16H,3-8,10-12H2,1-2H3/t14-,15+,16?.
What are the key properties of (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 444.99 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-chloro-6-(oxetan-3-ylmethoxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 155230034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).