[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

C14H21N5O4 — CID 178105547

IUPAC[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
SMILESCc1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)nn(C)c2n1
InChIInChI=1S/C14H21N5O4/c1-8-15-10-9(12(17-18(10)3)23-13(20)21)11(16-8)19-6-4-5-14(2,22)7-19/h13,20-22H,4-7H2,1-3H3/t14-/m0/s1
InChIKeySMERFNMVXQPVPL-AWEZNQCLSA-N
MW323.35 g/mol
LogP-0.33
Rot. Bonds3

About [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol

[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (PubChem CID 178105547) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.

Molecular Properties

Compound Name[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
PubChem CID178105547
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
SMILESCc1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)nn(C)c2n1
InChIInChI=1S/C14H21N5O4/c1-8-15-10-9(12(17-18(10)3)23-13(20)21)11(16-8)19-6-4-5-14(2,22)7-19/h13,20-22H,4-7H2,1-3H3/t14-/m0/s1
InChIKeySMERFNMVXQPVPL-AWEZNQCLSA-N
XLogP-0.33
TPSA116.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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;[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
1-(6-Methoxy-2,5-dimethylpyrimidin-4-yl)-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-ol
CID 154761250
(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
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
CID 178105078
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-6-methyliodanuidyl-1H-pyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol
CID 178106174

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The IUPAC name of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol (CID 178105547) is [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol.
What is the SMILES notation for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The canonical SMILES for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is Cc1nc(N2CCC[C@](C)(O)C2)c2c(OC(O)O)nn(C)c2n1.
What is the InChIKey of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
The InChIKey is SMERFNMVXQPVPL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-8-15-10-9(12(17-18(10)3)23-13(20)21)11(16-8)19-6-4-5-14(2,22)7-19/h13,20-22H,4-7H2,1-3H3/t14-/m0/s1.
What are the key properties of [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol?
[4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol has a molecular weight of 323.35 g/mol, XLogP of -0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]-1,6-dimethylpyrazolo[5,4-d]pyrimidin-3-yl]oxymethanediol is sourced from PubChem (CID 178105547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).