1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C23H25N5 — CID 2769313

IUPAC1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-c2nc(N)c3c(-c4ccc(C)cc4)nn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H25N5/c1-14-6-10-16(11-7-14)19-18-20(24)25-21(17-12-8-15(2)9-13-17)26-22(18)28(27-19)23(3,4)5/h6-13H,1-5H3,(H2,24,25,26)
InChIKeyVVXIRNXIBSOVMA-UHFFFAOYSA-N
MW371.49 g/mol
LogP5.11
Rot. Bonds2

About 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 2769313) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID2769313
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC Name1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(-c2nc(N)c3c(-c4ccc(C)cc4)nn(C(C)(C)C)c3n2)cc1
InChIInChI=1S/C23H25N5/c1-14-6-10-16(11-7-14)19-18-20(24)25-21(17-12-8-15(2)9-13-17)26-22(18)28(27-19)23(3,4)5/h6-13H,1-5H3,(H2,24,25,26)
InChIKeyVVXIRNXIBSOVMA-UHFFFAOYSA-N
XLogP5.11
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 2769313) is 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(-c2nc(N)c3c(-c4ccc(C)cc4)nn(C(C)(C)C)c3n2)cc1.
What is the InChIKey of 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VVXIRNXIBSOVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5/c1-14-6-10-16(11-7-14)19-18-20(24)25-21(17-12-8-15(2)9-13-17)26-22(18)28(27-19)23(3,4)5/h6-13H,1-5H3,(H2,24,25,26).
What are the key properties of 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 371.49 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,6-bis(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 2769313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).