(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

C16H21FN6O — CID 98778030

IUPAC(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CC[C@]3(C[C@@H](Nc4ncc(F)cn4)CO3)C2)cn1
InChIInChI=1S/C16H21FN6O/c1-22-8-12(5-20-22)9-23-3-2-16(11-23)4-14(10-24-16)21-15-18-6-13(17)7-19-15/h5-8,14H,2-4,9-11H2,1H3,(H,18,19,21)/t14-,16+/m1/s1
InChIKeyJTHLGIYEZXSOMJ-ZBFHGGJFSA-N
MW332.38 g/mol
LogP1.19
Rot. Bonds4

About (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98778030) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98778030
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCn1cc(CN2CC[C@]3(C[C@@H](Nc4ncc(F)cn4)CO3)C2)cn1
InChIInChI=1S/C16H21FN6O/c1-22-8-12(5-20-22)9-23-3-2-16(11-23)4-14(10-24-16)21-15-18-6-13(17)7-19-15/h5-8,14H,2-4,9-11H2,1H3,(H,18,19,21)/t14-,16+/m1/s1
InChIKeyJTHLGIYEZXSOMJ-ZBFHGGJFSA-N
XLogP1.19
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine with MolForge

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Related Compounds

5-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-2-amine
CID 129616393
(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)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486505
(3S,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486507
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778029
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813695
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 98813696
N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131638379
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131660203
N-(5-fluoropyrimidin-2-yl)-7-(1,3,4-thiadiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071130
7-(5-Fluoropyrimidin-2-yl)-3-(1,2,4-triazol-4-yl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071141

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98778030) is (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is Cn1cc(CN2CC[C@]3(C[C@@H](Nc4ncc(F)cn4)CO3)C2)cn1.
What is the InChIKey of (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is JTHLGIYEZXSOMJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-22-8-12(5-20-22)9-23-3-2-16(11-23)4-14(10-24-16)21-15-18-6-13(17)7-19-15/h5-8,14H,2-4,9-11H2,1H3,(H,18,19,21)/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 332.38 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-(5-fluoropyrimidin-2-yl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98778030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).