1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

C15H18ClN5 — CID 70686729

IUPAC1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21.Cl
InChIInChI=1S/C15H17N5.ClH/c1-15(2,3)20-14-11(13(16)17-9-18-14)12(19-20)10-7-5-4-6-8-10;/h4-9H,1-3H3,(H2,16,17,18);1H
InChIKeyATOWXIKWANBRDI-UHFFFAOYSA-N
MW303.80 g/mol
LogP3.25
Rot. Bonds1

About 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride

1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 70686729) has the molecular formula C15H18ClN5 and a molecular weight of 303.80 g/mol. Its IUPAC name is 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID70686729
Molecular FormulaC15H18ClN5
Molecular Weight303.80 g/mol
Exact Mass303.13
IUPAC Name1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21.Cl
InChIInChI=1S/C15H17N5.ClH/c1-15(2,3)20-14-11(13(16)17-9-18-14)12(19-20)10-7-5-4-6-8-10;/h4-9H,1-3H3,(H2,16,17,18);1H
InChIKeyATOWXIKWANBRDI-UHFFFAOYSA-N
XLogP3.25
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 53.25
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-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride (CID 70686729) is 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21.Cl.
What is the InChIKey of 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is ATOWXIKWANBRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5.ClH/c1-15(2,3)20-14-11(13(16)17-9-18-14)12(19-20)10-7-5-4-6-8-10;/h4-9H,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride?
1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 303.80 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70686729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).