1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

C13H13BrN4S — CID 62404239

IUPAC1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine
SMILESCc1cc2ncc(CNCc3cc(Br)cs3)cn2n1
InChIInChI=1S/C13H13BrN4S/c1-9-2-13-16-5-10(7-18(13)17-9)4-15-6-12-3-11(14)8-19-12/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyRAXJBCJEPZAZIY-UHFFFAOYSA-N
MW337.25 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine

1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine (PubChem CID 62404239) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine
PubChem CID62404239
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine
SMILESCc1cc2ncc(CNCc3cc(Br)cs3)cn2n1
InChIInChI=1S/C13H13BrN4S/c1-9-2-13-16-5-10(7-18(13)17-9)4-15-6-12-3-11(14)8-19-12/h2-3,5,7-8,15H,4,6H2,1H3
InChIKeyRAXJBCJEPZAZIY-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 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine (CID 62404239) is 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine is Cc1cc2ncc(CNCc3cc(Br)cs3)cn2n1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine?
The InChIKey is RAXJBCJEPZAZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-9-2-13-16-5-10(7-18(13)17-9)4-15-6-12-3-11(14)8-19-12/h2-3,5,7-8,15H,4,6H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine?
1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]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 1-(4-bromothiophen-2-yl)-N-[(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]methanamine is sourced from PubChem (CID 62404239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).