[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol

C22H30N4O — CID 40776887

IUPAC[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CO)nc(-c2ccncc2)n1
InChIInChI=1S/C22H30N4O/c1-3-15(4-2)20-12-21(25-22(24-20)16-5-8-23-9-6-16)19-13-26-10-7-17(19)11-18(26)14-27/h5-6,8-9,12,15,17-19,27H,3-4,7,10-11,13-14H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyAFYSCWJSGIIGGW-OTWHNJEPSA-N
MW366.51 g/mol
LogP3.61
Rot. Bonds6

About [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol

[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 40776887) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID40776887
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CO)nc(-c2ccncc2)n1
InChIInChI=1S/C22H30N4O/c1-3-15(4-2)20-12-21(25-22(24-20)16-5-8-23-9-6-16)19-13-26-10-7-17(19)11-18(26)14-27/h5-6,8-9,12,15,17-19,27H,3-4,7,10-11,13-14H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyAFYSCWJSGIIGGW-OTWHNJEPSA-N
XLogP3.61
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 40776887) is [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CO)nc(-c2ccncc2)n1.
What is the InChIKey of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is AFYSCWJSGIIGGW-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H30N4O/c1-3-15(4-2)20-12-21(25-22(24-20)16-5-8-23-9-6-16)19-13-26-10-7-17(19)11-18(26)14-27/h5-6,8-9,12,15,17-19,27H,3-4,7,10-11,13-14H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol?
[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 366.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 40776887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).