8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H29FN4O — CID 3228665

IUPAC8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)c1cc(C)nc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H29FN4O/c1-4-26(5-2)20-12-15(3)24-21(25-20)27-18-10-11-19(27)14-22(28,13-18)16-6-8-17(23)9-7-16/h6-9,12,18-19,28H,4-5,10-11,13-14H2,1-3H3
InChIKeyRELDPYUNVHWFRV-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.79
Rot. Bonds5

About 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 3228665) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID3228665
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)c1cc(C)nc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H29FN4O/c1-4-26(5-2)20-12-15(3)24-21(25-20)27-18-10-11-19(27)14-22(28,13-18)16-6-8-17(23)9-7-16/h6-9,12,18-19,28H,4-5,10-11,13-14H2,1-3H3
InChIKeyRELDPYUNVHWFRV-UHFFFAOYSA-N
XLogP3.79
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 3228665) is 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CCN(CC)c1cc(C)nc(N2C3CCC2CC(O)(c2ccc(F)cc2)C3)n1.
What is the InChIKey of 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is RELDPYUNVHWFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-4-26(5-2)20-12-15(3)24-21(25-20)27-18-10-11-19(27)14-22(28,13-18)16-6-8-17(23)9-7-16/h6-9,12,18-19,28H,4-5,10-11,13-14H2,1-3H3.
What are the key properties of 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 384.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 3228665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).