methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate

C16H16ClN5O2 — CID 146327726

IUPACmethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate
SMILESCOC(=O)C(C)(c1cccc(C)c1)n1ncc2c(Cl)nc(N)nc21
InChIInChI=1S/C16H16ClN5O2/c1-9-5-4-6-10(7-9)16(2,14(23)24-3)22-13-11(8-19-22)12(17)20-15(18)21-13/h4-8H,1-3H3,(H2,18,20,21)
InChIKeyAPTIAJSKXIAJNN-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.31
Rot. Bonds3

About methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate

methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate (PubChem CID 146327726) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate
PubChem CID146327726
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Namemethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate
SMILESCOC(=O)C(C)(c1cccc(C)c1)n1ncc2c(Cl)nc(N)nc21
InChIInChI=1S/C16H16ClN5O2/c1-9-5-4-6-10(7-9)16(2,14(23)24-3)22-13-11(8-19-22)12(17)20-15(18)21-13/h4-8H,1-3H3,(H2,18,20,21)
InChIKeyAPTIAJSKXIAJNN-UHFFFAOYSA-N
XLogP2.31
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methoxyphenyl)propanoate
CID 146328017
ethyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-methylphenyl)propanoate
CID 146328159
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
4-chloro-1-[(3-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 22015510
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405
methyl 2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-2-(2-methoxyphenyl)propanoate
CID 146327768
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
CID 60993351
methyl 4-[2-methyl-2-(3-methylphenyl)propanoyl]benzoate
CID 175175278
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
4-chloro-1-[(3,4,5-trimethoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-amine
CID 87521221

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate?
The IUPAC name of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate (CID 146327726) is methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate?
The canonical SMILES for methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate is COC(=O)C(C)(c1cccc(C)c1)n1ncc2c(Cl)nc(N)nc21.
What is the InChIKey of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate?
The InChIKey is APTIAJSKXIAJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-9-5-4-6-10(7-9)16(2,14(23)24-3)22-13-11(8-19-22)12(17)20-15(18)21-13/h4-8H,1-3H3,(H2,18,20,21).
What are the key properties of methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate?
methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate has a molecular weight of 345.79 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-4-chloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 146327726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).