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

C16H18BrN7 — CID 21067053

IUPAC3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(N3CCNCC3)nc12
InChIInChI=1S/C16H18BrN7/c17-13-11-21-24-14(20-10-12-2-1-3-19-9-12)8-15(22-16(13)24)23-6-4-18-5-7-23/h1-3,8-9,11,18,20H,4-7,10H2
InChIKeyMHJKLRONLZOFKU-UHFFFAOYSA-N
MW388.27 g/mol
LogP1.91
Rot. Bonds4

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

3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21067053) has the molecular formula C16H18BrN7 and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21067053
Molecular FormulaC16H18BrN7
Molecular Weight388.27 g/mol
Exact Mass387.08
IUPAC Name3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(N3CCNCC3)nc12
InChIInChI=1S/C16H18BrN7/c17-13-11-21-24-14(20-10-12-2-1-3-19-9-12)8-15(22-16(13)24)23-6-4-18-5-7-23/h1-3,8-9,11,18,20H,4-7,10H2
InChIKeyMHJKLRONLZOFKU-UHFFFAOYSA-N
XLogP1.91
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21067053) is 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(N3CCNCC3)nc12.
What is the InChIKey of 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MHJKLRONLZOFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN7/c17-13-11-21-24-14(20-10-12-2-1-3-19-9-12)8-15(22-16(13)24)23-6-4-18-5-7-23/h1-3,8-9,11,18,20H,4-7,10H2.
What are the key properties of 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 388.27 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21067053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).