5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine

C16H19BBrN7O2 — CID 142411419

IUPAC5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCC1(C)OB(c2cnn(-c3nc(-n4cccn4)nc(N)c3Br)c2)OC1(C)C
InChIInChI=1S/C16H19BBrN7O2/c1-15(2)16(3,4)27-17(26-15)10-8-21-25(9-10)13-11(18)12(19)22-14(23-13)24-7-5-6-20-24/h5-9H,1-4H3,(H2,19,22,23)
InChIKeyMLUGAIUQINIVII-UHFFFAOYSA-N
MW432.09 g/mol
LogP1.49
Rot. Bonds3

About 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine

5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine (PubChem CID 142411419) has the molecular formula C16H19BBrN7O2 and a molecular weight of 432.09 g/mol. Its IUPAC name is 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine
PubChem CID142411419
Molecular FormulaC16H19BBrN7O2
Molecular Weight432.09 g/mol
Exact Mass431.09
IUPAC Name5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine
SMILESCC1(C)OB(c2cnn(-c3nc(-n4cccn4)nc(N)c3Br)c2)OC1(C)C
InChIInChI=1S/C16H19BBrN7O2/c1-15(2)16(3,4)27-17(26-15)10-8-21-25(9-10)13-11(18)12(19)22-14(23-13)24-7-5-6-20-24/h5-9H,1-4H3,(H2,19,22,23)
InChIKeyMLUGAIUQINIVII-UHFFFAOYSA-N
XLogP1.49
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.09
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine (CID 142411419) is 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine is CC1(C)OB(c2cnn(-c3nc(-n4cccn4)nc(N)c3Br)c2)OC1(C)C.
What is the InChIKey of 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine?
The InChIKey is MLUGAIUQINIVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BBrN7O2/c1-15(2)16(3,4)27-17(26-15)10-8-21-25(9-10)13-11(18)12(19)22-14(23-13)24-7-5-6-20-24/h5-9H,1-4H3,(H2,19,22,23).
What are the key properties of 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine?
5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine has a molecular weight of 432.09 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 142411419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).