3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane

C17H25FN4 — CID 162443735

IUPAC3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane
SMILESC[C@H]1C[C@@H](C2CC3CCC(C2)N3)CCN1c1ncc(F)cn1
InChIInChI=1S/C17H25FN4/c1-11-6-12(13-7-15-2-3-16(8-13)21-15)4-5-22(11)17-19-9-14(18)10-20-17/h9-13,15-16,21H,2-8H2,1H3/t11-,12-,13?,15?,16?/m0/s1
InChIKeyCZGJJOGDKQGBCA-GDHNEDFPSA-N
MW304.41 g/mol
LogP2.75
Rot. Bonds2

About 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane

3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 162443735) has the molecular formula C17H25FN4 and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane
PubChem CID162443735
Molecular FormulaC17H25FN4
Molecular Weight304.41 g/mol
Exact Mass304.21
IUPAC Name3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane
SMILESC[C@H]1C[C@@H](C2CC3CCC(C2)N3)CCN1c1ncc(F)cn1
InChIInChI=1S/C17H25FN4/c1-11-6-12(13-7-15-2-3-16(8-13)21-15)4-5-22(11)17-19-9-14(18)10-20-17/h9-13,15-16,21H,2-8H2,1H3/t11-,12-,13?,15?,16?/m0/s1
InChIKeyCZGJJOGDKQGBCA-GDHNEDFPSA-N
XLogP2.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

1-Cyclohexyl-4-[4-(5-fluoro-pyrimidin-2-yl)-piperazin-1-yl]-butylamine
CID 15729927
US11479552, Example 4
CID 162702116
1-[(2S,3aR,7aS)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 97460080
2-N-[(3S)-1-(cyclohexylmethyl)piperidin-3-yl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 95874852
2-N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 125439178
N-[[(3R)-1-cyclohexylpyrrolidin-3-yl]methyl]-5-fluoropyrimidin-2-amine
CID 125443539
5-fluoro-N~4~-methyl-N~2~-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]pyrimidine-2,4-diamine diformate
CID 131896948
1-[(2S)-5-(5-fluoropyrimidin-2-yl)-1-propan-2-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine
CID 134690425
2-N-[[(3R)-1-cyclopentylpiperidin-3-yl]methyl]-5-fluoro-4-N-methylpyrimidine-2,4-diamine
CID 164636021
1-(5-Fluoro-2-methylpyrimidin-4-yl)-4,4'-bipiperidine
CID 59178900
N-(2-chloro-5-fluoropyrimidin-4-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 59407055
5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 67144247

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane (CID 162443735) is 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane is C[C@H]1C[C@@H](C2CC3CCC(C2)N3)CCN1c1ncc(F)cn1.
What is the InChIKey of 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is CZGJJOGDKQGBCA-GDHNEDFPSA-N. The full InChI is InChI=1S/C17H25FN4/c1-11-6-12(13-7-15-2-3-16(8-13)21-15)4-5-22(11)17-19-9-14(18)10-20-17/h9-13,15-16,21H,2-8H2,1H3/t11-,12-,13?,15?,16?/m0/s1.
What are the key properties of 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane?
3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 304.41 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-1-(5-fluoropyrimidin-2-yl)-2-methylpiperidin-4-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 162443735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).