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

C18H27ClN4O4S — CID 155229974

IUPAC(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)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(OC3COC3)n1)C2
InChIInChI=1S/C18H27ClN4O4S/c1-3-28(24,25)23-12-5-4-6-13(23)8-14(7-12)22(2)18-20-16(19)9-17(21-18)27-15-10-26-11-15/h9,12-15H,3-8,10-11H2,1-2H3/t12-,13+,14?
InChIKeyYVWRPWUUNRLVLA-PBWFPOADSA-N
MW430.96 g/mol
LogP2.08
Rot. Bonds6

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

(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 155229974) has the molecular formula C18H27ClN4O4S and a molecular weight of 430.96 g/mol. Its IUPAC name is (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)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-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID155229974
Molecular FormulaC18H27ClN4O4S
Molecular Weight430.96 g/mol
Exact Mass430.14
IUPAC Name(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)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(OC3COC3)n1)C2
InChIInChI=1S/C18H27ClN4O4S/c1-3-28(24,25)23-12-5-4-6-13(23)8-14(7-12)22(2)18-20-16(19)9-17(21-18)27-15-10-26-11-15/h9,12-15H,3-8,10-11H2,1-2H3/t12-,13+,14?
InChIKeyYVWRPWUUNRLVLA-PBWFPOADSA-N
XLogP2.08
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)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-yloxy)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-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 155229974) is (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)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-yloxy)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-yloxy)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(OC3COC3)n1)C2.
What is the InChIKey of (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is YVWRPWUUNRLVLA-PBWFPOADSA-N. The full InChI is InChI=1S/C18H27ClN4O4S/c1-3-28(24,25)23-12-5-4-6-13(23)8-14(7-12)22(2)18-20-16(19)9-17(21-18)27-15-10-26-11-15/h9,12-15H,3-8,10-11H2,1-2H3/t12-,13+,14?.
What are the key properties of (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 430.96 g/mol, XLogP of 2.08, 6 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-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 155229974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).