2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

C18H22N4O3 — CID 124796402

IUPAC2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESO=C(Cc1ccco1)N1CC[C@]2(C[C@@H](Nc3ncccn3)CCO2)C1
InChIInChI=1S/C18H22N4O3/c23-16(11-15-3-1-9-24-15)22-8-5-18(13-22)12-14(4-10-25-18)21-17-19-6-2-7-20-17/h1-3,6-7,9,14H,4-5,8,10-13H2,(H,19,20,21)/t14-,18-/m0/s1
InChIKeyXTQXRIQFLYBNAR-KSSFIOAISA-N
MW342.40 g/mol
LogP1.87
Rot. Bonds4

About 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (PubChem CID 124796402) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
PubChem CID124796402
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESO=C(Cc1ccco1)N1CC[C@]2(C[C@@H](Nc3ncccn3)CCO2)C1
InChIInChI=1S/C18H22N4O3/c23-16(11-15-3-1-9-24-15)22-8-5-18(13-22)12-14(4-10-25-18)21-17-19-6-2-7-20-17/h1-3,6-7,9,14H,4-5,8,10-13H2,(H,19,20,21)/t14-,18-/m0/s1
InChIKeyXTQXRIQFLYBNAR-KSSFIOAISA-N
XLogP1.87
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98895334
9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 131648640
pyridazin-4-yl-[(5S,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 124792019
furan-2-yl-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155853393
(3-methylfuran-2-yl)-[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 98894349
(2-methylcyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131644828
(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685902
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486289
1-[(3R,5S)-3-[(3-fluoro-2-pyridinyl)oxy]-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(furan-2-yl)ethanone
CID 97420088
[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
CID 98895872
3-methylsulfonyl-1-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 131690057
phenyl-[(5S,9S)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 124803332

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (CID 124796402) is 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is O=C(Cc1ccco1)N1CC[C@]2(C[C@@H](Nc3ncccn3)CCO2)C1.
What is the InChIKey of 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is XTQXRIQFLYBNAR-KSSFIOAISA-N. The full InChI is InChI=1S/C18H22N4O3/c23-16(11-15-3-1-9-24-15)22-8-5-18(13-22)12-14(4-10-25-18)21-17-19-6-2-7-20-17/h1-3,6-7,9,14H,4-5,8,10-13H2,(H,19,20,21)/t14-,18-/m0/s1.
What are the key properties of 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 124796402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).