(3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine

C17H22N6O — CID 98818265

IUPAC(3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCc1cnc(N2CC[C@]3(C[C@@H](Nc4cnccn4)CO3)C2)nc1
InChIInChI=1S/C17H22N6O/c1-2-13-8-20-16(21-9-13)23-6-3-17(12-23)7-14(11-24-17)22-15-10-18-4-5-19-15/h4-5,8-10,14H,2-3,6-7,11-12H2,1H3,(H,19,22)/t14-,17+/m1/s1
InChIKeyHTWLGKMTACVUMK-PBHICJAKSA-N
MW326.40 g/mol
LogP1.68
Rot. Bonds4

About (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine

(3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (PubChem CID 98818265) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.

Molecular Properties

Compound Name(3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
PubChem CID98818265
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name(3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
SMILESCCc1cnc(N2CC[C@]3(C[C@@H](Nc4cnccn4)CO3)C2)nc1
InChIInChI=1S/C17H22N6O/c1-2-13-8-20-16(21-9-13)23-6-3-17(12-23)7-14(11-24-17)22-15-10-18-4-5-19-15/h4-5,8-10,14H,2-3,6-7,11-12H2,1H3,(H,19,22)/t14-,17+/m1/s1
InChIKeyHTWLGKMTACVUMK-PBHICJAKSA-N
XLogP1.68
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5S)-7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778012
8-(5-ethylpyrimidin-2-yl)-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131659289
(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521736
(3S,5R)-9-ethylsulfonyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124521928
(3S,5S)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 124521791
(3R,5R)-7-(5-ethylpyrimidin-2-yl)-3-imidazol-1-yl-1-oxa-7-azaspiro[4.4]nonane
CID 98778045
(3R,5S)-7-(furan-3-ylmethyl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813283
N-[(3R)-1-oxaspiro[4.5]decan-3-yl]pyrazin-2-amine
CID 39796668
(3S,5S)-9-benzyl-N-pyrazin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 124520719
cyclopent-3-en-1-yl-[(3S,5S)-3-(pyrazin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97486398
(3S,5R)-7-[(6-methyl-2-pyridinyl)methyl]-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124520594
8-(5-ethylpyrimidin-2-yl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 131649217

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The IUPAC name of (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine (CID 98818265) is (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine.
What is the SMILES notation for (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The canonical SMILES for (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is CCc1cnc(N2CC[C@]3(C[C@@H](Nc4cnccn4)CO3)C2)nc1.
What is the InChIKey of (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
The InChIKey is HTWLGKMTACVUMK-PBHICJAKSA-N. The full InChI is InChI=1S/C17H22N6O/c1-2-13-8-20-16(21-9-13)23-6-3-17(12-23)7-14(11-24-17)22-15-10-18-4-5-19-15/h4-5,8-10,14H,2-3,6-7,11-12H2,1H3,(H,19,22)/t14-,17+/m1/s1.
What are the key properties of (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine?
(3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine has a molecular weight of 326.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-(5-ethylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine is sourced from PubChem (CID 98818265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).