N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine

C13H13BrN4S — CID 78989787

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine
SMILESCc1cc2ncc(CNCc3sccc3Br)cn2n1
InChIInChI=1S/C13H13BrN4S/c1-9-4-13-16-6-10(8-18(13)17-9)5-15-7-12-11(14)2-3-19-12/h2-4,6,8,15H,5,7H2,1H3
InChIKeyOSSVOFJQQVXFPH-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.15
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine

N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine (PubChem CID 78989787) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine
PubChem CID78989787
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine
SMILESCc1cc2ncc(CNCc3sccc3Br)cn2n1
InChIInChI=1S/C13H13BrN4S/c1-9-4-13-16-6-10(8-18(13)17-9)5-15-7-12-11(14)2-3-19-12/h2-4,6,8,15H,5,7H2,1H3
InChIKeyOSSVOFJQQVXFPH-UHFFFAOYSA-N
XLogP3.15
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine (CID 78989787) is N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine is Cc1cc2ncc(CNCc3sccc3Br)cn2n1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine?
The InChIKey is OSSVOFJQQVXFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-9-4-13-16-6-10(8-18(13)17-9)5-15-7-12-11(14)2-3-19-12/h2-4,6,8,15H,5,7H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine?
N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine has a molecular weight of 337.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-1-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methanamine is sourced from PubChem (CID 78989787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).