N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide

C12H17BrN6 — CID 68787199

IUPACN'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1ncnc2c1c(Br)nn2C(C)(C)C
InChIInChI=1S/C12H17BrN6/c1-12(2,3)19-11-8(9(13)17-19)10(14-6-15-11)16-7-18(4)5/h6-7H,1-5H3
InChIKeyFBLTWZQOHCWYRR-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.57
Rot. Bonds2

About N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide

N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide (PubChem CID 68787199) has the molecular formula C12H17BrN6 and a molecular weight of 325.21 g/mol. Its IUPAC name is N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide
PubChem CID68787199
Molecular FormulaC12H17BrN6
Molecular Weight325.21 g/mol
Exact Mass324.07
IUPAC NameN'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide
SMILESCN(C)C=Nc1ncnc2c1c(Br)nn2C(C)(C)C
InChIInChI=1S/C12H17BrN6/c1-12(2,3)19-11-8(9(13)17-19)10(14-6-15-11)16-7-18(4)5/h6-7H,1-5H3
InChIKeyFBLTWZQOHCWYRR-UHFFFAOYSA-N
XLogP2.57
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide (CID 68787199) is N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide is CN(C)C=Nc1ncnc2c1c(Br)nn2C(C)(C)C.
What is the InChIKey of N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide?
The InChIKey is FBLTWZQOHCWYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6/c1-12(2,3)19-11-8(9(13)17-19)10(14-6-15-11)16-7-18(4)5/h6-7H,1-5H3.
What are the key properties of N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide?
N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide has a molecular weight of 325.21 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 68787199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).