1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile

C20H27N5O2 — CID 131686683

IUPAC1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)CCCC1
InChIInChI=1S/C20H27N5O2/c21-15-19(5-1-2-6-19)17(26)25-11-7-20(8-12-25)14-16(4-13-27-20)24-18-22-9-3-10-23-18/h3,9-10,16H,1-2,4-8,11-14H2,(H,22,23,24)
InChIKeyOEXOYRXARJCHFS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.51
Rot. Bonds3

About 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile

1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131686683) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131686683
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile
SMILESN#CC1(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)CCCC1
InChIInChI=1S/C20H27N5O2/c21-15-19(5-1-2-6-19)17(26)25-11-7-20(8-12-25)14-16(4-13-27-20)24-18-22-9-3-10-23-18/h3,9-10,16H,1-2,4-8,11-14H2,(H,22,23,24)
InChIKeyOEXOYRXARJCHFS-UHFFFAOYSA-N
XLogP2.51
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile with MolForge

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Related Compounds

(3,3-difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685902
(2-methylcyclopropyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131644828
(3-methylfuran-2-yl)-[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 98894349
[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
CID 98895872
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
(4R)-9-ethylsulfonyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 98894497
(3-methoxy-1,2-oxazol-5-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685917
(5S,9R)-2-cyclopentyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124911090
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
(5R,9R)-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 97477346

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile (CID 131686683) is 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile is N#CC1(C(=O)N2CCC3(CC2)CC(Nc2ncccn2)CCO3)CCCC1.
What is the InChIKey of 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is OEXOYRXARJCHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c21-15-19(5-1-2-6-19)17(26)25-11-7-20(8-12-25)14-16(4-13-27-20)24-18-22-9-3-10-23-18/h3,9-10,16H,1-2,4-8,11-14H2,(H,22,23,24).
What are the key properties of 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile?
1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 369.47 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131686683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).