5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H25BrN6O2 — CID 21066077

IUPAC5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4cccc5c4OCO5)C3)nc12
InChIInChI=1S/C25H25BrN6O2/c26-20-13-29-32-23(28-12-17-4-2-8-27-11-17)10-21(30-25(20)32)18-6-3-9-31(14-18)15-19-5-1-7-22-24(19)34-16-33-22/h1-2,4-5,7-8,10-11,13,18,28H,3,6,9,12,14-16H2
InChIKeyRAWLAVPVZVBWJO-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.61
Rot. Bonds6

About 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066077) has the molecular formula C25H25BrN6O2 and a molecular weight of 521.42 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066077
Molecular FormulaC25H25BrN6O2
Molecular Weight521.42 g/mol
Exact Mass520.12
IUPAC Name5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESBrc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4cccc5c4OCO5)C3)nc12
InChIInChI=1S/C25H25BrN6O2/c26-20-13-29-32-23(28-12-17-4-2-8-27-11-17)10-21(30-25(20)32)18-6-3-9-31(14-18)15-19-5-1-7-22-24(19)34-16-33-22/h1-2,4-5,7-8,10-11,13,18,28H,3,6,9,12,14-16H2
InChIKeyRAWLAVPVZVBWJO-UHFFFAOYSA-N
XLogP4.61
TPSA76.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066077) is 5-[1-(1,3-benzodioxol-4-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-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(C3CCCN(Cc4cccc5c4OCO5)C3)nc12.
What is the InChIKey of 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is RAWLAVPVZVBWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O2/c26-20-13-29-32-23(28-12-17-4-2-8-27-11-17)10-21(30-25(20)32)18-6-3-9-31(14-18)15-19-5-1-7-22-24(19)34-16-33-22/h1-2,4-5,7-8,10-11,13,18,28H,3,6,9,12,14-16H2.
What are the key properties of 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 521.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).