(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

C17H20N4O3 — CID 97486309

IUPAC(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCc1occc1C(=O)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1
InChIInChI=1S/C17H20N4O3/c1-12-14(3-8-23-12)15(22)21-7-4-17(11-21)9-13(10-24-17)20-16-18-5-2-6-19-16/h2-3,5-6,8,13H,4,7,9-11H2,1H3,(H,18,19,20)/t13-,17-/m0/s1
InChIKeyXWGCICAIRQIGQT-GUYCJALGSA-N
MW328.37 g/mol
LogP1.86
Rot. Bonds3

About (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone

(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (PubChem CID 97486309) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.

Molecular Properties

Compound Name(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
PubChem CID97486309
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
SMILESCc1occc1C(=O)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1
InChIInChI=1S/C17H20N4O3/c1-12-14(3-8-23-12)15(22)21-7-4-17(11-21)9-13(10-24-17)20-16-18-5-2-6-19-16/h2-3,5-6,8,13H,4,7,9-11H2,1H3,(H,18,19,20)/t13-,17-/m0/s1
InChIKeyXWGCICAIRQIGQT-GUYCJALGSA-N
XLogP1.86
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-methylfuran-3-yl)-[(3R,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97486314
(2-methylfuran-3-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131663568
[(3S,5S)-3-[(3-fluoro-2-pyridinyl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(2-methylfuran-3-yl)methanone
CID 97486190
N-[(3S)-8-(2-methylfuran-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide
CID 97487900
N-[(3R)-8-(2-methylfuran-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]pyridine-2-carboxamide
CID 97487902
(2-methylfuran-3-yl)-[(3R,5S)-3-[(6-methylpyridazin-3-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489434
furan-2-yl-[(3R,5R)-3-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97371695
[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97371127
(3-methylfuran-2-yl)-[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 98894349
[3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(1,2-oxazol-5-yl)methanone
CID 134074870
pyridazin-4-yl-[(5S,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 124792019
2-(dimethylamino)-1-[3-(pyridin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 134076712

Frequently Asked Questions

What is the IUPAC name of (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The IUPAC name of (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone (CID 97486309) is (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone.
What is the SMILES notation for (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The canonical SMILES for (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is Cc1occc1C(=O)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1.
What is the InChIKey of (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
The InChIKey is XWGCICAIRQIGQT-GUYCJALGSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-14(3-8-23-12)15(22)21-7-4-17(11-21)9-13(10-24-17)20-16-18-5-2-6-19-16/h2-3,5-6,8,13H,4,7,9-11H2,1H3,(H,18,19,20)/t13-,17-/m0/s1.
What are the key properties of (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone?
(2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone has a molecular weight of 328.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylfuran-3-yl)-[(3S,5S)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone is sourced from PubChem (CID 97486309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).