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

C22H27FN4O — CID 11904224

IUPAC(1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(N2CCCC2)nc(N2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H27FN4O/c1-15-12-20(26-10-2-3-11-26)25-21(24-15)27-18-8-9-19(27)14-22(28,13-18)16-4-6-17(23)7-5-16/h4-7,12,18-19,28H,2-3,8-11,13-14H2,1H3/t18-,19+,22?
InChIKeyGLAILRRRRZFJII-QIDMFYOTSA-N
MW382.48 g/mol
LogP3.54
Rot. Bonds3

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

(1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 11904224) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID11904224
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name(1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCc1cc(N2CCCC2)nc(N2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)n1
InChIInChI=1S/C22H27FN4O/c1-15-12-20(26-10-2-3-11-26)25-21(24-15)27-18-8-9-19(27)14-22(28,13-18)16-4-6-17(23)7-5-16/h4-7,12,18-19,28H,2-3,8-11,13-14H2,1H3/t18-,19+,22?
InChIKeyGLAILRRRRZFJII-QIDMFYOTSA-N
XLogP3.54
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

1-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]azepane
CID 112922347
8-(2-amino-6-methylpyrimidin-4-yl)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 16668051
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
(4-fluorophenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047613
(1R,5S)-8-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51499291
4-(4-fluorophenyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228710
2-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333164
4-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339872
4-methyl-2-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidine
CID 112909232
(2,6-difluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 27477480
(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031867
4-methyl-6-[4-(6-methylpyrazin-2-yl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 155799816

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 11904224) is (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is Cc1cc(N2CCCC2)nc(N2[C@@H]3CC[C@H]2CC(O)(c2ccc(F)cc2)C3)n1.
What is the InChIKey of (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is GLAILRRRRZFJII-QIDMFYOTSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-15-12-20(26-10-2-3-11-26)25-21(24-15)27-18-8-9-19(27)14-22(28,13-18)16-4-6-17(23)7-5-16/h4-7,12,18-19,28H,2-3,8-11,13-14H2,1H3/t18-,19+,22?.
What are the key properties of (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol?
(1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 382.48 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-fluorophenyl)-8-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 11904224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).