methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

C16H21N5O3 — CID 97223934

IUPACmethyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCC[C@H]4COCC[C@@H]43)ncnc21
InChIInChI=1S/C16H21N5O3/c1-23-14(22)8-21-16-12(7-19-21)15(17-10-18-16)20-5-2-3-11-9-24-6-4-13(11)20/h7,10-11,13H,2-6,8-9H2,1H3/t11-,13-/m0/s1
InChIKeyXANWLFCVLXDOFB-AAEUAGOBSA-N
MW331.38 g/mol
LogP1.00
Rot. Bonds3

About methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate

methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (PubChem CID 97223934) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
PubChem CID97223934
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Namemethyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1ncc2c(N3CCC[C@H]4COCC[C@@H]43)ncnc21
InChIInChI=1S/C16H21N5O3/c1-23-14(22)8-21-16-12(7-19-21)15(17-10-18-16)20-5-2-3-11-9-24-6-4-13(11)20/h7,10-11,13H,2-6,8-9H2,1H3/t11-,13-/m0/s1
InChIKeyXANWLFCVLXDOFB-AAEUAGOBSA-N
XLogP1.00
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(2S)-2-(4-propan-2-ylphenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 97250179
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CID 96542169
methyl 2-[4-(5-methyl-1,4-thiazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 119035225
methyl 2-[4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 86966526
methyl 2-[4-[2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133324373
1-[(2R)-2-[(2S)-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95345257
methyl 2-[4-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate
CID 133362047
N-(2-methoxyethyl)-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196333
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
methyl 2-[4-[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
CID 86777702
1-[2-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 71932754
methyl 2-[4-[[2-(3,4-difluorophenyl)oxolan-3-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate (CID 97223934) is methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is COC(=O)Cn1ncc2c(N3CCC[C@H]4COCC[C@@H]43)ncnc21.
What is the InChIKey of methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
The InChIKey is XANWLFCVLXDOFB-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-23-14(22)8-21-16-12(7-19-21)15(17-10-18-16)20-5-2-3-11-9-24-6-4-13(11)20/h7,10-11,13H,2-6,8-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate?
methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate has a molecular weight of 331.38 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 97223934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).