9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C19H29N5O2S — CID 97208445

IUPAC9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSc1nc(N)cc(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)n1
InChIInChI=1S/C19H29N5O2S/c1-27-18-21-15(20)11-16(22-18)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-14-3-2-10-26-14/h11,14H,2-10,12-13H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyIQFTZHZVOGVUTO-CQSZACIVSA-N
MW391.54 g/mol
LogP2.17
Rot. Bonds4

About 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97208445) has the molecular formula C19H29N5O2S and a molecular weight of 391.54 g/mol. Its IUPAC name is 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97208445
Molecular FormulaC19H29N5O2S
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC Name9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSc1nc(N)cc(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)n1
InChIInChI=1S/C19H29N5O2S/c1-27-18-21-15(20)11-16(22-18)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-14-3-2-10-26-14/h11,14H,2-10,12-13H2,1H3,(H2,20,21,22)/t14-/m1/s1
InChIKeyIQFTZHZVOGVUTO-CQSZACIVSA-N
XLogP2.17
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(6-aminopyrimidin-4-yl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72848631
9-(2-methyl-6-propan-2-ylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97116379
9-(3-methylpyrazin-2-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97139206
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635
9-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97209011
9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97195441
9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72885637
9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72918622
2-[[(2S)-oxolan-2-yl]methyl]-9-(5-propyl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97130999
2-[[(2R)-oxolan-2-yl]methyl]-9-thieno[3,2-d]pyrimidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 97117161
9-(3,5-difluoropyridine-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97147321
9-(3-methylbut-2-enoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72891706

Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97208445) is 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is CSc1nc(N)cc(N2CCC3(CCC(=O)N(C[C@H]4CCCO4)C3)CC2)n1.
What is the InChIKey of 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is IQFTZHZVOGVUTO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N5O2S/c1-27-18-21-15(20)11-16(22-18)23-8-6-19(7-9-23)5-4-17(25)24(13-19)12-14-3-2-10-26-14/h11,14H,2-10,12-13H2,1H3,(H2,20,21,22)/t14-/m1/s1.
What are the key properties of 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 391.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-2-methylsulfanylpyrimidin-4-yl)-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97208445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).