6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

C17H24BrN5S — CID 143442022

IUPAC6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESC=C/C(=C\SC)c1cnn2c(N)c(Br)c(N3CCCC3)nc12.CC
InChIInChI=1S/C15H18BrN5S.C2H6/c1-3-10(9-22-2)11-8-18-21-13(17)12(16)15(19-14(11)21)20-6-4-5-7-20;1-2/h3,8-9H,1,4-7,17H2,2H3;1-2H3/b10-9+;
InChIKeyZMYVTWXIYFIBDN-RRABGKBLSA-N
MW410.39 g/mol
LogP4.59
Rot. Bonds4

About 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane

6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (PubChem CID 143442022) has the molecular formula C17H24BrN5S and a molecular weight of 410.39 g/mol. Its IUPAC name is 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.

Molecular Properties

Compound Name6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
PubChem CID143442022
Molecular FormulaC17H24BrN5S
Molecular Weight410.39 g/mol
Exact Mass409.09
IUPAC Name6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
SMILESC=C/C(=C\SC)c1cnn2c(N)c(Br)c(N3CCCC3)nc12.CC
InChIInChI=1S/C15H18BrN5S.C2H6/c1-3-10(9-22-2)11-8-18-21-13(17)12(16)15(19-14(11)21)20-6-4-5-7-20;1-2/h3,8-9H,1,4-7,17H2,2H3;1-2H3/b10-9+;
InChIKeyZMYVTWXIYFIBDN-RRABGKBLSA-N
XLogP4.59
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The IUPAC name of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane (CID 143442022) is 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane.
What is the SMILES notation for 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The canonical SMILES for 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is C=C/C(=C\SC)c1cnn2c(N)c(Br)c(N3CCCC3)nc12.CC.
What is the InChIKey of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
The InChIKey is ZMYVTWXIYFIBDN-RRABGKBLSA-N. The full InChI is InChI=1S/C15H18BrN5S.C2H6/c1-3-10(9-22-2)11-8-18-21-13(17)12(16)15(19-14(11)21)20-6-4-5-7-20;1-2/h3,8-9H,1,4-7,17H2,2H3;1-2H3/b10-9+;.
What are the key properties of 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane?
6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane has a molecular weight of 410.39 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane is sourced from PubChem (CID 143442022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).