methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate

C20H25N5O2 — CID 133466614

IUPACmethyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncnc3c2cnn3C(C)(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-13(19(26)27-5)10-14-6-8-15(9-7-14)24-17-16-11-23-25(20(2,3)4)18(16)22-12-21-17/h6-9,11-13H,10H2,1-5H3,(H,21,22,24)
InChIKeyLSANZAJEJMKONS-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.68
Rot. Bonds5

About methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate

methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate (PubChem CID 133466614) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
PubChem CID133466614
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Namemethyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncnc3c2cnn3C(C)(C)C)cc1
InChIInChI=1S/C20H25N5O2/c1-13(19(26)27-5)10-14-6-8-15(9-7-14)24-17-16-11-23-25(20(2,3)4)18(16)22-12-21-17/h6-9,11-13H,10H2,1-5H3,(H,21,22,24)
InChIKeyLSANZAJEJMKONS-UHFFFAOYSA-N
XLogP3.68
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate (CID 133466614) is methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(Nc2ncnc3c2cnn3C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
The InChIKey is LSANZAJEJMKONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-13(19(26)27-5)10-14-6-8-15(9-7-14)24-17-16-11-23-25(20(2,3)4)18(16)22-12-21-17/h6-9,11-13H,10H2,1-5H3,(H,21,22,24).
What are the key properties of methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate?
methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate has a molecular weight of 367.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 133466614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).