(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C18H24F2N4O2 — CID 131685902

IUPAC(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H24F2N4O2/c19-18(20)10-13(11-18)15(25)24-7-3-17(4-8-24)12-14(2-9-26-17)23-16-21-5-1-6-22-16/h1,5-6,13-14H,2-4,7-12H2,(H,21,22,23)
InChIKeyYERKQBOOCKEXQV-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.47
Rot. Bonds3

About (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 131685902) has the molecular formula C18H24F2N4O2 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID131685902
Molecular FormulaC18H24F2N4O2
Molecular Weight366.41 g/mol
Exact Mass366.19
IUPAC Name(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESO=C(C1CC(F)(F)C1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2
InChIInChI=1S/C18H24F2N4O2/c19-18(20)10-13(11-18)15(25)24-7-3-17(4-8-24)12-14(2-9-26-17)23-16-21-5-1-6-22-16/h1,5-6,13-14H,2-4,7-12H2,(H,21,22,23)
InChIKeyYERKQBOOCKEXQV-UHFFFAOYSA-N
XLogP2.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylcyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131644828
(3,3-difluorocyclobutyl)-[(5R,9R)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 131690340
pyridazin-4-yl-[(5S,9R)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 124792019
[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
CID 98895872
(3-methylfuran-2-yl)-[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 98894349
1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile
CID 131686683
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-methoxy-1,2-oxazol-5-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685917
(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98894497
2-(furan-2-yl)-1-[(5S,9S)-9-(pyrimidin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 124796402
[(3S,5R)-3-(pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 97371127
(5S,9R)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124911090

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 131685902) is (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is O=C(C1CC(F)(F)C1)N1CCC2(CC1)CC(Nc1ncccn1)CCO2.
What is the InChIKey of (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is YERKQBOOCKEXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4O2/c19-18(20)10-13(11-18)15(25)24-7-3-17(4-8-24)12-14(2-9-26-17)23-16-21-5-1-6-22-16/h1,5-6,13-14H,2-4,7-12H2,(H,21,22,23).
What are the key properties of (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 366.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 131685902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).