[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

C12H17N5O4 — CID 178105078

IUPAC[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
SMILESC[C@]1(O)CCCN(c2ncnc3[nH]nc(OC(O)O)c23)C1
InChIInChI=1S/C12H17N5O4/c1-12(20)3-2-4-17(5-12)9-7-8(13-6-14-9)15-16-10(7)21-11(18)19/h6,11,18-20H,2-5H2,1H3,(H,13,14,15,16)/t12-/m0/s1
InChIKeyKPCDXQHNBNSKDN-LBPRGKRZSA-N
MW295.30 g/mol
LogP-0.65
Rot. Bonds3

About [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (PubChem CID 178105078) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.

Molecular Properties

Compound Name[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
PubChem CID178105078
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
SMILESC[C@]1(O)CCCN(c2ncnc3[nH]nc(OC(O)O)c23)C1
InChIInChI=1S/C12H17N5O4/c1-12(20)3-2-4-17(5-12)9-7-8(13-6-14-9)15-16-10(7)21-11(18)19/h6,11,18-20H,2-5H2,1H3,(H,13,14,15,16)/t12-/m0/s1
InChIKeyKPCDXQHNBNSKDN-LBPRGKRZSA-N
XLogP-0.65
TPSA127.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;(3S)-1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 178044450
ethane;1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-ol
CID 178044829
ethane;3-methoxy-6-methyl-4-(3-methylpiperidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 178044970
ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
CID 178105546
CID 178105981
CID 178105981
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
CID 178106173
CID 178106917
CID 178106917
ethane;[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methylpyrazolo[5,4-d]pyrimidin-1-id-3-yl]oxymethanediol;rhenium
CID 178107227
(3S)-1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3-methylpiperidin-3-ol
CID 178044451
1-(3-methoxy-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-ol
CID 178044830
3-methoxy-6-methyl-4-(3-methylpiperidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 178044971
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
CID 178105547

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (CID 178105078) is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.
What is the SMILES notation for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The canonical SMILES for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is C[C@]1(O)CCCN(c2ncnc3[nH]nc(OC(O)O)c23)C1.
What is the InChIKey of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The InChIKey is KPCDXQHNBNSKDN-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-12(20)3-2-4-17(5-12)9-7-8(13-6-14-9)15-16-10(7)21-11(18)19/h6,11,18-20H,2-5H2,1H3,(H,13,14,15,16)/t12-/m0/s1.
What are the key properties of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol has a molecular weight of 295.30 g/mol, XLogP of -0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is sourced from PubChem (CID 178105078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).