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

C17H25ClN4O2 — CID 155229981

IUPAC(1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN(c1nc(Cl)cc(O[C@H]2CCOC2)n1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C17H25ClN4O2/c1-22(13-7-11-3-2-4-12(8-13)19-11)17-20-15(18)9-16(21-17)24-14-5-6-23-10-14/h9,11-14,19H,2-8,10H2,1H3/t11-,12+,13?,14-/m0/s1
InChIKeyOZXLIAYZYZPODD-PIGZVRMJSA-N
MW352.87 g/mol
LogP2.41
Rot. Bonds4

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

(1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 155229981) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name(1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID155229981
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name(1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN(c1nc(Cl)cc(O[C@H]2CCOC2)n1)C1C[C@H]2CCC[C@@H](C1)N2
InChIInChI=1S/C17H25ClN4O2/c1-22(13-7-11-3-2-4-12(8-13)19-11)17-20-15(18)9-16(21-17)24-14-5-6-23-10-14/h9,11-14,19H,2-8,10H2,1H3/t11-,12+,13?,14-/m0/s1
InChIKeyOZXLIAYZYZPODD-PIGZVRMJSA-N
XLogP2.41
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of (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) is (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN(c1nc(Cl)cc(O[C@H]2CCOC2)n1)C1C[C@H]2CCC[C@@H](C1)N2.
What is the InChIKey of (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is OZXLIAYZYZPODD-PIGZVRMJSA-N. The full InChI is InChI=1S/C17H25ClN4O2/c1-22(13-7-11-3-2-4-12(8-13)19-11)17-20-15(18)9-16(21-17)24-14-5-6-23-10-14/h9,11-14,19H,2-8,10H2,1H3/t11-,12+,13?,14-/m0/s1.
What are the key properties of (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
(1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 352.87 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-N-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 155229981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).