[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone

C18H26N4O2S — CID 131640546

IUPAC[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H26N4O2S/c23-16(15-3-8-25-9-4-15)22-12-18(13-22)5-2-14(11-24-18)10-21-17-19-6-1-7-20-17/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21)
InChIKeyQRMYMAMNASYYCF-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.04
Rot. Bonds4

About [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone

[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone (PubChem CID 131640546) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone
PubChem CID131640546
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1
InChIInChI=1S/C18H26N4O2S/c23-16(15-3-8-25-9-4-15)22-12-18(13-22)5-2-14(11-24-18)10-21-17-19-6-1-7-20-17/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21)
InChIKeyQRMYMAMNASYYCF-UHFFFAOYSA-N
XLogP2.04
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methyl-1,3-oxazol-5-yl)-[(7R)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124809714
(3,5-dimethyl-1,2-oxazol-4-yl)-[(7S)-7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124834860
(5-methylpyrazin-2-yl)-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155847058
N-[[(7R)-2-(oxan-4-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124808874
N-[[(7R)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 124815703
N-[[2-(cyclobutanecarbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]-1,2-oxazole-5-carboxamide
CID 131692659
N-[[2-(6-methylpyridazin-3-yl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847962
N-[[2-(1,3-benzodioxol-5-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]pyrimidin-2-amine
CID 131645655
N-[[(7S)-2-(pyridine-2-carbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124783221
oxan-4-yl-[4-[(pyrimidin-2-ylamino)methyl]-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 154802644
N-[[(7S)-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]cyclopropanesulfonamide
CID 124779919
[3-[(pyrimidin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-pyrrol-2-yl)methanone
CID 134077601

Frequently Asked Questions

What is the IUPAC name of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone?
The IUPAC name of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone (CID 131640546) is [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone?
The canonical SMILES for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone is O=C(C1CCSCC1)N1CC2(CCC(CNc3ncccn3)CO2)C1.
What is the InChIKey of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone?
The InChIKey is QRMYMAMNASYYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c23-16(15-3-8-25-9-4-15)22-12-18(13-22)5-2-14(11-24-18)10-21-17-19-6-1-7-20-17/h1,6-7,14-15H,2-5,8-13H2,(H,19,20,21).
What are the key properties of [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone?
[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone has a molecular weight of 362.50 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 131640546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).