(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine

C17H23FN6O — CID 97371823

IUPAC(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1cc(CN2CCC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)cn1
InChIInChI=1S/C17H23FN6O/c1-23-9-13(6-21-23)10-24-4-2-3-17(12-24)5-15(11-25-17)22-16-19-7-14(18)8-20-16/h6-9,15H,2-5,10-12H2,1H3,(H,19,20,22)/t15-,17+/m0/s1
InChIKeyQDFZTUHMSIBKAD-DOTOQJQBSA-N
MW346.41 g/mol
LogP1.58
Rot. Bonds4

About (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine

(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371823) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371823
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1cc(CN2CCC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)cn1
InChIInChI=1S/C17H23FN6O/c1-23-9-13(6-21-23)10-24-4-2-3-17(12-24)5-15(11-25-17)22-16-19-7-14(18)8-20-16/h6-9,15H,2-5,10-12H2,1H3,(H,19,20,22)/t15-,17+/m0/s1
InChIKeyQDFZTUHMSIBKAD-DOTOQJQBSA-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

(3R,5R)-9-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813637
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98777995
N-(5-fluoropyrimidin-2-yl)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131652690
N-(5-fluoropyrimidin-2-yl)-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131644562
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(5-methylfuran-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813699
7-[(4-fluorophenyl)methyl]-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131645238
(3R,5S)-7-benzyl-N-(5-fluoropyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778038
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813290
N-(5-fluoropyrimidin-2-yl)-9-(furan-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 171696764
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371852
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371823) is (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine is Cn1cc(CN2CCC[C@@]3(C[C@H](Nc4ncc(F)cn4)CO3)C2)cn1.
What is the InChIKey of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is QDFZTUHMSIBKAD-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-23-9-13(6-21-23)10-24-4-2-3-17(12-24)5-15(11-25-17)22-16-19-7-14(18)8-20-16/h6-9,15H,2-5,10-12H2,1H3,(H,19,20,22)/t15-,17+/m0/s1.
What are the key properties of (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-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 (3S,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).