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

C19H29ClN4O4S — CID 155229968

IUPAC(1S,5R)-N-[4-chloro-6-(oxolan-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(OC3CCOC3)n1)C2
InChIInChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-13-5-4-6-14(24)10-15(9-13)23(2)19-21-17(20)11-18(22-19)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16?
InChIKeyQCSWDWJUAVLPMF-PJPHBNEVSA-N
MW444.99 g/mol
LogP2.47
Rot. Bonds6

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

(1S,5R)-N-[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 155229968) has the molecular formula C19H29ClN4O4S and a molecular weight of 444.99 g/mol. Its IUPAC name is (1S,5R)-N-[4-chloro-6-(oxolan-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-(oxolan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID155229968
Molecular FormulaC19H29ClN4O4S
Molecular Weight444.99 g/mol
Exact Mass444.16
IUPAC Name(1S,5R)-N-[4-chloro-6-(oxolan-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(OC3CCOC3)n1)C2
InChIInChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-13-5-4-6-14(24)10-15(9-13)23(2)19-21-17(20)11-18(22-19)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16?
InChIKeyQCSWDWJUAVLPMF-PJPHBNEVSA-N
XLogP2.47
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.99
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

US11439641, Example 18
CID 155246026
2-[3-(6-Chloro-2-morpholin-4-ylpyrimidin-4-yl)oxycyclobutyl]-1,2-thiazolidine 1,1-dioxide
CID 118636776
1-[(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 155229937
(1S,5R)-N-[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 155229947
(1S,5R)-N-[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 155229948
(1S,5R)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155229949
(1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155229965
(1R,5S)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 155229967
(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
(1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 155229981
(1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155230007
1-[(1R,5S)-3-[[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 155230022

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-chloro-6-(oxolan-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-(oxolan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 155229968) is (1S,5R)-N-[4-chloro-6-(oxolan-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-(oxolan-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-(oxolan-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(OC3CCOC3)n1)C2.
What is the InChIKey of (1S,5R)-N-[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is QCSWDWJUAVLPMF-PJPHBNEVSA-N. The full InChI is InChI=1S/C19H29ClN4O4S/c1-3-29(25,26)24-13-5-4-6-14(24)10-15(9-13)23(2)19-21-17(20)11-18(22-19)28-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16?.
What are the key properties of (1S,5R)-N-[4-chloro-6-(oxolan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-N-[4-chloro-6-(oxolan-3-yloxy)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 2.47, 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-(oxolan-3-yloxy)pyrimidin-2-yl]-9-ethylsulfonyl-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 155229968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).