3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H23BrN6S — CID 21067139

IUPAC3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccsc4)C3)nc12
InChIInChI=1S/C22H23BrN6S/c23-19-12-26-29-21(25-11-16-3-1-6-24-10-16)9-20(27-22(19)29)18-4-2-7-28(14-18)13-17-5-8-30-15-17/h1,3,5-6,8-10,12,15,18,25H,2,4,7,11,13-14H2
InChIKeyXNFHZAQZZJWWES-UHFFFAOYSA-N
MW483.44 g/mol
LogP4.94
Rot. Bonds6

About 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067139) has the molecular formula C22H23BrN6S and a molecular weight of 483.44 g/mol. Its IUPAC name is 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067139
Molecular FormulaC22H23BrN6S
Molecular Weight483.44 g/mol
Exact Mass482.09
IUPAC Name3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccsc4)C3)nc12
InChIInChI=1S/C22H23BrN6S/c23-19-12-26-29-21(25-11-16-3-1-6-24-10-16)9-20(27-22(19)29)18-4-2-7-28(14-18)13-17-5-8-30-15-17/h1,3,5-6,8-10,12,15,18,25H,2,4,7,11,13-14H2
InChIKeyXNFHZAQZZJWWES-UHFFFAOYSA-N
XLogP4.94
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067139) is 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4ccsc4)C3)nc12.
What is the InChIKey of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XNFHZAQZZJWWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6S/c23-19-12-26-29-21(25-11-16-3-1-6-24-10-16)9-20(27-22(19)29)18-4-2-7-28(14-18)13-17-5-8-30-15-17/h1,3,5-6,8-10,12,15,18,25H,2,4,7,11,13-14H2.
What are the key properties of 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 483.44 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyridin-3-ylmethyl)-5-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).