(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine

C18H25ClN4O4S — CID 155245017

IUPAC(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine
SMILESCCS(=O)(=O)C12C[C@H]3CC(N(C)c4nc(Cl)cc(OC5COC5)n4)C[C@@H](C1)N32
InChIInChI=1S/C18H25ClN4O4S/c1-3-28(24,25)18-7-12-4-11(5-13(8-18)23(12)18)22(2)17-20-15(19)6-16(21-17)27-14-9-26-10-14/h6,11-14H,3-5,7-10H2,1-2H3/t11?,12-,13+,18?
InChIKeyJMRMMXGVZWEIBK-LJVRBFTLSA-N
MW428.94 g/mol
LogP1.48
Rot. Bonds6

About (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine

(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine (PubChem CID 155245017) has the molecular formula C18H25ClN4O4S and a molecular weight of 428.94 g/mol. Its IUPAC name is (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine.

Molecular Properties

Compound Name(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine
PubChem CID155245017
Molecular FormulaC18H25ClN4O4S
Molecular Weight428.94 g/mol
Exact Mass428.13
IUPAC Name(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine
SMILESCCS(=O)(=O)C12C[C@H]3CC(N(C)c4nc(Cl)cc(OC5COC5)n4)C[C@@H](C1)N32
InChIInChI=1S/C18H25ClN4O4S/c1-3-28(24,25)18-7-12-4-11(5-13(8-18)23(12)18)22(2)17-20-15(19)6-16(21-17)27-14-9-26-10-14/h6,11-14H,3-5,7-10H2,1-2H3/t11?,12-,13+,18?
InChIKeyJMRMMXGVZWEIBK-LJVRBFTLSA-N
XLogP1.48
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine?
The IUPAC name of (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine (CID 155245017) is (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine.
What is the SMILES notation for (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine?
The canonical SMILES for (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine is CCS(=O)(=O)C12C[C@H]3CC(N(C)c4nc(Cl)cc(OC5COC5)n4)C[C@@H](C1)N32.
What is the InChIKey of (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine?
The InChIKey is JMRMMXGVZWEIBK-LJVRBFTLSA-N. The full InChI is InChI=1S/C18H25ClN4O4S/c1-3-28(24,25)18-7-12-4-11(5-13(8-18)23(12)18)22(2)17-20-15(19)6-16(21-17)27-14-9-26-10-14/h6,11-14H,3-5,7-10H2,1-2H3/t11?,12-,13+,18?.
What are the key properties of (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine?
(1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine has a molecular weight of 428.94 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-chloro-6-(oxetan-3-yloxy)pyrimidin-2-yl]-3-ethylsulfonyl-N-methyl-9-azatricyclo[3.3.1.03,9]nonan-7-amine is sourced from PubChem (CID 155245017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).