3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile

C15H14BBrN6S — CID 143441730

IUPAC3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
SMILESN#CB1CCCC(c2nc3c(-c4nccs4)cnn3c(N)c2Br)C1
InChIInChI=1S/C15H14BBrN6S/c17-11-12(9-2-1-3-16(6-9)8-18)22-14-10(15-20-4-5-24-15)7-21-23(14)13(11)19/h4-5,7,9H,1-3,6,19H2
InChIKeyRWZIMWBKYYCIPF-UHFFFAOYSA-N
MW401.10 g/mol
LogP3.63
Rot. Bonds2

About 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile

3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile (PubChem CID 143441730) has the molecular formula C15H14BBrN6S and a molecular weight of 401.10 g/mol. Its IUPAC name is 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile.

Molecular Properties

Compound Name3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
PubChem CID143441730
Molecular FormulaC15H14BBrN6S
Molecular Weight401.10 g/mol
Exact Mass400.03
IUPAC Name3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
SMILESN#CB1CCCC(c2nc3c(-c4nccs4)cnn3c(N)c2Br)C1
InChIInChI=1S/C15H14BBrN6S/c17-11-12(9-2-1-3-16(6-9)8-18)22-14-10(15-20-4-5-24-15)7-21-23(14)13(11)19/h4-5,7,9H,1-3,6,19H2
InChIKeyRWZIMWBKYYCIPF-UHFFFAOYSA-N
XLogP3.63
TPSA92.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.10
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile;ethane
CID 143436633
5-(azepan-3-yl)-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143891350
5-(3-aminocyclohexyl)-6-bromo-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 78010982
4-(7-amino-6-bromo-3-thieno[2,3-b]pyridin-5-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylic acid
CID 70214157
3-(7-methoxy-3-phenylpyrazolo[1,5-a]pyrimidin-5-yl)borinane-1-carbonitrile
CID 143441153
ethane;3-[7-methoxy-3-(6-methyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile
CID 143440464
5-(3-aminocyclohexyl)-6-bromo-3-(2-methyl-3H-pyridazin-5-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143439957
6-bromo-5-piperidin-2-yl-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 71108599
tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58972323
6-bromo-5-piperidin-3-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 67494420
[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol
CID 66583988
6-bromo-3-(6-fluoroquinolin-3-yl)-5-(4-methoxycyclohexyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 121408166

Frequently Asked Questions

What is the IUPAC name of 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
The IUPAC name of 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile (CID 143441730) is 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile.
What is the SMILES notation for 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
The canonical SMILES for 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile is N#CB1CCCC(c2nc3c(-c4nccs4)cnn3c(N)c2Br)C1.
What is the InChIKey of 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
The InChIKey is RWZIMWBKYYCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BBrN6S/c17-11-12(9-2-1-3-16(6-9)8-18)22-14-10(15-20-4-5-24-15)7-21-23(14)13(11)19/h4-5,7,9H,1-3,6,19H2.
What are the key properties of 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile?
3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile has a molecular weight of 401.10 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-amino-6-bromo-3-(1,3-thiazol-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]borinane-1-carbonitrile is sourced from PubChem (CID 143441730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).