(1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C22H29FN4O — CID 11904227

IUPAC(1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)c1cc(C)nc(N2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)n1
InChIInChI=1S/C22H29FN4O/c1-4-26(5-2)20-12-15(3)24-21(25-20)27-16-10-11-17(27)14-22(28,13-16)18-8-6-7-9-19(18)23/h6-9,12,16-17,28H,4-5,10-11,13-14H2,1-3H3/t16-,17+,22?
InChIKeyVNQNCNPQXOBCLE-AQKKSAQBSA-N
MW384.50 g/mol
LogP3.79
Rot. Bonds5

About (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 11904227) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID11904227
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name(1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCN(CC)c1cc(C)nc(N2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)n1
InChIInChI=1S/C22H29FN4O/c1-4-26(5-2)20-12-15(3)24-21(25-20)27-16-10-11-17(27)14-22(28,13-16)18-8-6-7-9-19(18)23/h6-9,12,16-17,28H,4-5,10-11,13-14H2,1-3H3/t16-,17+,22?
InChIKeyVNQNCNPQXOBCLE-AQKKSAQBSA-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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Related Compounds

8-[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]-3-(2-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 3228666
2,2,2-trifluoro-1-[(1S,5R)-3-(2-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 1446836
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3836304
(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137306
(1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 11904224
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966276
N,N-diethyl-6-methyl-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112909479
(1R,5S)-3-(2-fluorophenyl)-8-[(2-methoxy-3-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51501822
N,N-diethyl-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923477
N,N-diethyl-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112957626
(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51504229
8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700623

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 11904227) is (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is CCN(CC)c1cc(C)nc(N2[C@@H]3CC[C@H]2CC(O)(c2ccccc2F)C3)n1.
What is the InChIKey of (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is VNQNCNPQXOBCLE-AQKKSAQBSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-4-26(5-2)20-12-15(3)24-21(25-20)27-16-10-11-17(27)14-22(28,13-16)18-8-6-7-9-19(18)23/h6-9,12,16-17,28H,4-5,10-11,13-14H2,1-3H3/t16-,17+,22?.
What are the key properties of (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-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 (1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 11904227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).