[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone

C18H22N4O2S — CID 98895872

IUPAC[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(CC1)C[C@H](Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N4O2S/c23-16(15-3-1-12-25-15)22-9-5-18(6-10-22)13-14(4-11-24-18)21-17-19-7-2-8-20-17/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,19,20,21)/t14-/m1/s1
InChIKeyQRKIAUJFBZIFBX-CQSZACIVSA-N
MW358.47 g/mol
LogP2.80
Rot. Bonds3

About [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone

[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone (PubChem CID 98895872) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
PubChem CID98895872
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CCC2(CC1)C[C@H](Nc1ncccn1)CCO2
InChIInChI=1S/C18H22N4O2S/c23-16(15-3-1-12-25-15)22-9-5-18(6-10-22)13-14(4-11-24-18)21-17-19-7-2-8-20-17/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,19,20,21)/t14-/m1/s1
InChIKeyQRKIAUJFBZIFBX-CQSZACIVSA-N
XLogP2.80
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylfuran-2-yl)-[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 98894349
(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
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-methoxy-1,2-oxazol-5-yl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685917
1-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]cyclopentane-1-carbonitrile
CID 131686683
(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
phenyl-[(5S,9S)-9-(pyridin-2-ylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 124803332
(2-methylfuran-3-yl)-[3-(pyrimidin-2-ylamino)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131663568
9-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 131648640

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone (CID 98895872) is [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CCC2(CC1)C[C@H](Nc1ncccn1)CCO2.
What is the InChIKey of [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
The InChIKey is QRKIAUJFBZIFBX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N4O2S/c23-16(15-3-1-12-25-15)22-9-5-18(6-10-22)13-14(4-11-24-18)21-17-19-7-2-8-20-17/h1-3,7-8,12,14H,4-6,9-11,13H2,(H,19,20,21)/t14-/m1/s1.
What are the key properties of [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone?
[(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone has a molecular weight of 358.47 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 98895872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).