[4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C21H27N5O2S — CID 175643955

IUPAC[4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CC1)CC(O)CN(c1cc(C)ncn1)C2
InChIInChI=1S/C21H27N5O2S/c1-15-10-18(24-14-23-15)26-12-16(27)11-21(13-26)5-8-25(9-6-21)20(28)17-4-3-7-22-19(17)29-2/h3-4,7,10,14,16,27H,5-6,8-9,11-13H2,1-2H3
InChIKeyUYEBAZOCTSUWPG-UHFFFAOYSA-N
MW413.55 g/mol
LogP2.40
Rot. Bonds3

About [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 175643955) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID175643955
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name[4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCC2(CC1)CC(O)CN(c1cc(C)ncn1)C2
InChIInChI=1S/C21H27N5O2S/c1-15-10-18(24-14-23-15)26-12-16(27)11-21(13-26)5-8-25(9-6-21)20(28)17-4-3-7-22-19(17)29-2/h3-4,7,10,14,16,27H,5-6,8-9,11-13H2,1-2H3
InChIKeyUYEBAZOCTSUWPG-UHFFFAOYSA-N
XLogP2.40
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-methyl-1,2-oxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 3868214
8-(cyclopropanecarbonyl)-2-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 170502619
8-(2-methylsulfanylpyridine-3-carbonyl)-N-(2,3,4,5,6-pentafluorophenyl)-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3866845
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 86286766
(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-(5-methoxy-2-methyl-4-pyridinyl)methanone
CID 171913809
N-[2-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]cyclohexyl]benzamide
CID 3718684
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
but-2-ynyl 8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 3809575
(2-iodophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755287
N-[4-methyl-1-[8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1-oxopent-4-en-2-yl]acetamide
CID 3784698
(2-methylsulfanyl-3-pyridinyl)-[2-[5-(2-phenylethynyl)furan-2-carbonyl]-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3867363
(2-methylsulfanyl-3-pyridinyl)-[2-(5-pyridin-2-ylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3868204

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 175643955) is [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCC2(CC1)CC(O)CN(c1cc(C)ncn1)C2.
What is the InChIKey of [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is UYEBAZOCTSUWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-15-10-18(24-14-23-15)26-12-16(27)11-21(13-26)5-8-25(9-6-21)20(28)17-4-3-7-22-19(17)29-2/h3-4,7,10,14,16,27H,5-6,8-9,11-13H2,1-2H3.
What are the key properties of [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 413.55 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 175643955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).