methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate

C16H23N5O3 — CID 56891024

IUPACmethyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](Nc1nc(C2CCCC2)nc2c1cnn2C)[C@@H](C)O
InChIInChI=1S/C16H23N5O3/c1-9(22)12(16(23)24-3)18-14-11-8-17-21(2)15(11)20-13(19-14)10-6-4-5-7-10/h8-10,12,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,12+/m1/s1
InChIKeyOSBBQMOVIODXJE-SKDRFNHKSA-N
MW333.39 g/mol
LogP1.36
Rot. Bonds5

About methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate

methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate (PubChem CID 56891024) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate
PubChem CID56891024
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Namemethyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate
SMILESCOC(=O)[C@@H](Nc1nc(C2CCCC2)nc2c1cnn2C)[C@@H](C)O
InChIInChI=1S/C16H23N5O3/c1-9(22)12(16(23)24-3)18-14-11-8-17-21(2)15(11)20-13(19-14)10-6-4-5-7-10/h8-10,12,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,12+/m1/s1
InChIKeyOSBBQMOVIODXJE-SKDRFNHKSA-N
XLogP1.36
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate?
The IUPAC name of methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate (CID 56891024) is methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate?
The canonical SMILES for methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate is COC(=O)[C@@H](Nc1nc(C2CCCC2)nc2c1cnn2C)[C@@H](C)O.
What is the InChIKey of methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate?
The InChIKey is OSBBQMOVIODXJE-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-9(22)12(16(23)24-3)18-14-11-8-17-21(2)15(11)20-13(19-14)10-6-4-5-7-10/h8-10,12,22H,4-7H2,1-3H3,(H,18,19,20)/t9-,12+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate?
methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate has a molecular weight of 333.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[(6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-hydroxybutanoate is sourced from PubChem (CID 56891024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).