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

C21H32ClN5O3 — CID 155245949

IUPAC2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@H]3CCOC3)n1)C2
InChIInChI=1S/C21H32ClN5O3/c1-3-23-19(28)12-27-14-5-4-6-15(27)10-16(9-14)26(2)21-24-18(22)11-20(25-21)30-17-7-8-29-13-17/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,28)/t14-,15+,16?,17-/m0/s1
InChIKeyTZYLSQCDEJCNBI-WFVVYAPDSA-N
MW437.97 g/mol
LogP2.26
Rot. Bonds7

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

2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide (PubChem CID 155245949) has the molecular formula C21H32ClN5O3 and a molecular weight of 437.97 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
PubChem CID155245949
Molecular FormulaC21H32ClN5O3
Molecular Weight437.97 g/mol
Exact Mass437.22
IUPAC Name2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@H]3CCOC3)n1)C2
InChIInChI=1S/C21H32ClN5O3/c1-3-23-19(28)12-27-14-5-4-6-15(27)10-16(9-14)26(2)21-24-18(22)11-20(25-21)30-17-7-8-29-13-17/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,28)/t14-,15+,16?,17-/m0/s1
InChIKeyTZYLSQCDEJCNBI-WFVVYAPDSA-N
XLogP2.26
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide?
The IUPAC name of 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide (CID 155245949) is 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide is CCNC(=O)CN1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@H]3CCOC3)n1)C2.
What is the InChIKey of 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide?
The InChIKey is TZYLSQCDEJCNBI-WFVVYAPDSA-N. The full InChI is InChI=1S/C21H32ClN5O3/c1-3-23-19(28)12-27-14-5-4-6-15(27)10-16(9-14)26(2)21-24-18(22)11-20(25-21)30-17-7-8-29-13-17/h11,14-17H,3-10,12-13H2,1-2H3,(H,23,28)/t14-,15+,16?,17-/m0/s1.
What are the key properties of 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide?
2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide has a molecular weight of 437.97 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-N-ethylacetamide is sourced from PubChem (CID 155245949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).