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

C26H25BrN6S — CID 21066083

IUPAC5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4csc5ccccc45)C3)nc12
InChIInChI=1S/C26H25BrN6S/c27-22-14-30-33-25(29-13-18-5-3-9-28-12-18)11-23(31-26(22)33)19-6-4-10-32(15-19)16-20-17-34-24-8-2-1-7-21(20)24/h1-3,5,7-9,11-12,14,17,19,29H,4,6,10,13,15-16H2
InChIKeyLFKHOVIPDHELDL-UHFFFAOYSA-N
MW533.50 g/mol
LogP6.09
Rot. Bonds6

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

5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066083) has the molecular formula C26H25BrN6S and a molecular weight of 533.50 g/mol. Its IUPAC name is 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066083
Molecular FormulaC26H25BrN6S
Molecular Weight533.50 g/mol
Exact Mass532.10
IUPAC Name5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4csc5ccccc45)C3)nc12
InChIInChI=1S/C26H25BrN6S/c27-22-14-30-33-25(29-13-18-5-3-9-28-12-18)11-23(31-26(22)33)19-6-4-10-32(15-19)16-20-17-34-24-8-2-1-7-21(20)24/h1-3,5,7-9,11-12,14,17,19,29H,4,6,10,13,15-16H2
InChIKeyLFKHOVIPDHELDL-UHFFFAOYSA-N
XLogP6.09
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.50
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066083) is 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4csc5ccccc45)C3)nc12.
What is the InChIKey of 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LFKHOVIPDHELDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6S/c27-22-14-30-33-25(29-13-18-5-3-9-28-12-18)11-23(31-26(22)33)19-6-4-10-32(15-19)16-20-17-34-24-8-2-1-7-21(20)24/h1-3,5,7-9,11-12,14,17,19,29H,4,6,10,13,15-16H2.
What are the key properties of 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 533.50 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).