(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

C17H28N4O2 — CID 97128925

IUPAC(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCC(C)Nc1ncc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1
InChIInChI=1S/C17H28N4O2/c1-13(2)20-16-18-10-14(11-19-16)12-21-7-5-17(6-8-21)15(22)4-3-9-23-17/h10-11,13,15,22H,3-9,12H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyYXLGTYMUJVGPMD-HNNXBMFYSA-N
MW320.44 g/mol
LogP1.80
Rot. Bonds4

About (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97128925) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97128925
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESCC(C)Nc1ncc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1
InChIInChI=1S/C17H28N4O2/c1-13(2)20-16-18-10-14(11-19-16)12-21-7-5-17(6-8-21)15(22)4-3-9-23-17/h10-11,13,15,22H,3-9,12H2,1-2H3,(H,18,19,20)/t15-/m0/s1
InChIKeyYXLGTYMUJVGPMD-HNNXBMFYSA-N
XLogP1.80
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97128925) is (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is CC(C)Nc1ncc(CN2CCC3(CC2)OCCC[C@@H]3O)cn1.
What is the InChIKey of (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is YXLGTYMUJVGPMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13(2)20-16-18-10-14(11-19-16)12-21-7-5-17(6-8-21)15(22)4-3-9-23-17/h10-11,13,15,22H,3-9,12H2,1-2H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 320.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97128925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).