3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C17H18BrN5 — CID 133386618

IUPAC3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC3CC(C)(C)c4ccccc43)ncnc21
InChIInChI=1S/C17H18BrN5/c1-17(2)8-12(10-6-4-5-7-11(10)17)21-15-13-14(18)22-23(3)16(13)20-9-19-15/h4-7,9,12H,8H2,1-3H3,(H,19,20,21)
InChIKeyMICNEELISSNPIM-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.96
Rot. Bonds2

About 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133386618) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133386618
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NC3CC(C)(C)c4ccccc43)ncnc21
InChIInChI=1S/C17H18BrN5/c1-17(2)8-12(10-6-4-5-7-11(10)17)21-15-13-14(18)22-23(3)16(13)20-9-19-15/h4-7,9,12H,8H2,1-3H3,(H,19,20,21)
InChIKeyMICNEELISSNPIM-UHFFFAOYSA-N
XLogP3.96
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 133386618) is 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(NC3CC(C)(C)c4ccccc43)ncnc21.
What is the InChIKey of 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MICNEELISSNPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5/c1-17(2)8-12(10-6-4-5-7-11(10)17)21-15-13-14(18)22-23(3)16(13)20-9-19-15/h4-7,9,12H,8H2,1-3H3,(H,19,20,21).
What are the key properties of 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 372.27 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133386618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).