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

C17H23FN6O — CID 131660203

IUPACN-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1cc(CN2CCCC3(CC(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)
InChIKeyQDFZTUHMSIBKAD-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.58
Rot. Bonds4

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

N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 131660203) 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-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound NameN-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID131660203
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC NameN-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCn1cc(CN2CCCC3(CC(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)
InChIKeyQDFZTUHMSIBKAD-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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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 131660203) is 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 N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine is Cn1cc(CN2CCCC3(CC(Nc4ncc(F)cn4)CO3)C2)cn1.
What is the InChIKey of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is QDFZTUHMSIBKAD-UHFFFAOYSA-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).
What are the key properties of N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine?
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 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 131660203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).