(6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane

C13H17N5O — CID 164643336

IUPAC(6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
SMILESC[C@H]1CN(c2ncnc3[nH]ncc23)CC2(CCC2)O1
InChIInChI=1S/C13H17N5O/c1-9-6-18(7-13(19-9)3-2-4-13)12-10-5-16-17-11(10)14-8-15-12/h5,8-9H,2-4,6-7H2,1H3,(H,14,15,16,17)/t9-/m0/s1
InChIKeyVETQERQEPVKSAX-VIFPVBQESA-N
MW259.31 g/mol
LogP1.50
Rot. Bonds1

About (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane

(6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane (PubChem CID 164643336) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane.

Molecular Properties

Compound Name(6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
PubChem CID164643336
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
SMILESC[C@H]1CN(c2ncnc3[nH]ncc23)CC2(CCC2)O1
InChIInChI=1S/C13H17N5O/c1-9-6-18(7-13(19-9)3-2-4-13)12-10-5-16-17-11(10)14-8-15-12/h5,8-9H,2-4,6-7H2,1H3,(H,14,15,16,17)/t9-/m0/s1
InChIKeyVETQERQEPVKSAX-VIFPVBQESA-N
XLogP1.50
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
The IUPAC name of (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane (CID 164643336) is (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane.
What is the SMILES notation for (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
The canonical SMILES for (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane is C[C@H]1CN(c2ncnc3[nH]ncc23)CC2(CCC2)O1.
What is the InChIKey of (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
The InChIKey is VETQERQEPVKSAX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-6-18(7-13(19-9)3-2-4-13)12-10-5-16-17-11(10)14-8-15-12/h5,8-9H,2-4,6-7H2,1H3,(H,14,15,16,17)/t9-/m0/s1.
What are the key properties of (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane?
(6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane has a molecular weight of 259.31 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-8-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)-5-oxa-8-azaspiro[3.5]nonane is sourced from PubChem (CID 164643336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).