N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

C20H22N6S — CID 133292475

IUPACN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2c1cnn2-c1ccccc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C20H22N6S/c1-13(19-25-16(11-27-19)20(2,3)4)24-17-15-10-23-26(18(15)22-12-21-17)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,21,22,24)
InChIKeyCAPYDEPYOBRBIM-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.74
Rot. Bonds4

About N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine

N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133292475) has the molecular formula C20H22N6S and a molecular weight of 378.51 g/mol. Its IUPAC name is N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133292475
Molecular FormulaC20H22N6S
Molecular Weight378.51 g/mol
Exact Mass378.16
IUPAC NameN-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(Nc1ncnc2c1cnn2-c1ccccc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C20H22N6S/c1-13(19-25-16(11-27-19)20(2,3)4)24-17-15-10-23-26(18(15)22-12-21-17)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,21,22,24)
InChIKeyCAPYDEPYOBRBIM-UHFFFAOYSA-N
XLogP4.74
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133292475) is N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is CC(Nc1ncnc2c1cnn2-c1ccccc1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is CAPYDEPYOBRBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6S/c1-13(19-25-16(11-27-19)20(2,3)4)24-17-15-10-23-26(18(15)22-12-21-17)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,21,22,24).
What are the key properties of N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine?
N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 378.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133292475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).