1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C18H19N7S — CID 166249640

IUPAC1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1ncc2c(NCc3nc(-c4ccncc4)cs3)ncnc21
InChIInChI=1S/C18H19N7S/c1-18(2,3)25-17-13(8-23-25)16(21-11-22-17)20-9-15-24-14(10-26-15)12-4-6-19-7-5-12/h4-8,10-11H,9H2,1-3H3,(H,20,21,22)
InChIKeyFRTOMTFQDOMDFC-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.71
Rot. Bonds4

About 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 166249640) has the molecular formula C18H19N7S and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID166249640
Molecular FormulaC18H19N7S
Molecular Weight365.47 g/mol
Exact Mass365.14
IUPAC Name1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)n1ncc2c(NCc3nc(-c4ccncc4)cs3)ncnc21
InChIInChI=1S/C18H19N7S/c1-18(2,3)25-17-13(8-23-25)16(21-11-22-17)20-9-15-24-14(10-26-15)12-4-6-19-7-5-12/h4-8,10-11H,9H2,1-3H3,(H,20,21,22)
InChIKeyFRTOMTFQDOMDFC-UHFFFAOYSA-N
XLogP3.71
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 166249640) is 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)n1ncc2c(NCc3nc(-c4ccncc4)cs3)ncnc21.
What is the InChIKey of 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FRTOMTFQDOMDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7S/c1-18(2,3)25-17-13(8-23-25)16(21-11-22-17)20-9-15-24-14(10-26-15)12-4-6-19-7-5-12/h4-8,10-11H,9H2,1-3H3,(H,20,21,22).
What are the key properties of 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 365.47 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166249640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).