N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine

C17H23FN6O — CID 134075027

IUPACN-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1ccnc1CN1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C17H23FN6O/c1-23-6-4-19-15(23)10-24-5-2-3-17(12-24)7-14(11-25-17)22-16-20-8-13(18)9-21-16/h4,6,8-9,14H,2-3,5,7,10-12H2,1H3,(H,20,21,22)
InChIKeyLXHKEFNHWPUEBL-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.58
Rot. Bonds4

About N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine

N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 134075027) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound NameN-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID134075027
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1ccnc1CN1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1
InChIInChI=1S/C17H23FN6O/c1-23-6-4-19-15(23)10-24-5-2-3-17(12-24)7-14(11-25-17)22-16-20-8-13(18)9-21-16/h4,6,8-9,14H,2-3,5,7,10-12H2,1H3,(H,20,21,22)
InChIKeyLXHKEFNHWPUEBL-UHFFFAOYSA-N
XLogP1.58
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine
CID 97460042
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane
CID 118743452
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118743791
5-[[ethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 99946648
4-(imidazol-1-ylmethyl)-1-[[2-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-5-yl]methyl]piperidin-4-ol
CID 99946688
6-(4-imidazol-1-ylpiperidin-1-yl)-N-(2-propan-2-yloxan-3-yl)pyrimidin-4-amine
CID 129007972
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660511
N-[(3S,3aS,7aS)-1-(5-fluoropyrimidin-2-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 134689078
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371822
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371823
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371832

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 134075027) is N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine is Cn1ccnc1CN1CCCC2(CC(Nc3ncc(F)cn3)CO2)C1.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is LXHKEFNHWPUEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-23-6-4-19-15(23)10-24-5-2-3-17(12-24)7-14(11-25-17)22-16-20-8-13(18)9-21-16/h4,6,8-9,14H,2-3,5,7,10-12H2,1H3,(H,20,21,22).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 346.41 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 134075027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).