cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C17H20N6O3 — CID 162477376

IUPACcis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCOc1ccnc(Oc2nn([C@H]3CCCC[C@H]3O)c3ncnc(N)c23)c1
InChIInChI=1S/C17H20N6O3/c1-25-10-6-7-19-13(8-10)26-17-14-15(18)20-9-21-16(14)23(22-17)11-4-2-3-5-12(11)24/h6-9,11-12,24H,2-5H2,1H3,(H2,18,20,21)/t11-,12+/m0/s1
InChIKeyWAGRRULNVRGRJL-NWDGAFQWSA-N
MW356.39 g/mol
LogP2.08
Rot. Bonds4

About cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 162477376) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID162477376
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Namecis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESCOc1ccnc(Oc2nn([C@H]3CCCC[C@H]3O)c3ncnc(N)c23)c1
InChIInChI=1S/C17H20N6O3/c1-25-10-6-7-19-13(8-10)26-17-14-15(18)20-9-21-16(14)23(22-17)11-4-2-3-5-12(11)24/h6-9,11-12,24H,2-5H2,1H3,(H2,18,20,21)/t11-,12+/m0/s1
InChIKeyWAGRRULNVRGRJL-NWDGAFQWSA-N
XLogP2.08
TPSA121.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(4-methyl-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)oxetan-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 163414870
1-(azetidin-3-yl)-3-phenoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 59633757
1-[3-(trifluoromethyl)oxetan-3-yl]-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 166832812
3-(3-chlorophenoxy)-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633771
3-(4-methoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 71514022
[3-[[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclobutyl]boronic acid
CID 162477352
3-[(3,5-dimethoxyphenoxy)methyl]-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 175458787
1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylic acid;1-cyclopropyl-3-[(4-prop-1-en-2-yloxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;1-(2,2-difluorocyclohexyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine;ethyl 1-[4-amino-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutane-1-carboxylate;1-(3-fluorocyclobutyl)-3-[(4-methyl-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-4-amine
CID 163732085
4-amino-1-[(1R,2S)-2-methylcyclopentyl]pyrazolo[3,4-d]pyrimidine-3-carboxylic acid
CID 140834541
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane
CID 163816393
1-cyclopropyl-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 166884920
1-[(3S)-1-(3-cyclobutylcyclobutyl)pyrrolidin-3-yl]-3-[2-(3,5-dimethoxyphenyl)ethynyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 167097011

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 162477376) is cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is COc1ccnc(Oc2nn([C@H]3CCCC[C@H]3O)c3ncnc(N)c23)c1.
What is the InChIKey of cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is WAGRRULNVRGRJL-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-25-10-6-7-19-13(8-10)26-17-14-15(18)20-9-21-16(14)23(22-17)11-4-2-3-5-12(11)24/h6-9,11-12,24H,2-5H2,1H3,(H2,18,20,21)/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 356.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-amino-3-[(4-methoxy-2-pyridinyl)oxy]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 162477376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).