2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

C25H26BrN7O — CID 89333665

IUPAC2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESNc1cccc(CC(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)c1
InChIInChI=1S/C25H26BrN7O/c26-21-15-30-33-23(29-14-18-5-2-8-28-13-18)12-22(31-25(21)33)19-6-3-9-32(16-19)24(34)11-17-4-1-7-20(27)10-17/h1-2,4-5,7-8,10,12-13,15,19,29H,3,6,9,11,14,16,27H2
InChIKeyMALSYYQVQGXLMT-UHFFFAOYSA-N
MW520.44 g/mol
LogP4.03
Rot. Bonds6

About 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 89333665) has the molecular formula C25H26BrN7O and a molecular weight of 520.44 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID89333665
Molecular FormulaC25H26BrN7O
Molecular Weight520.44 g/mol
Exact Mass519.14
IUPAC Name2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESNc1cccc(CC(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)c1
InChIInChI=1S/C25H26BrN7O/c26-21-15-30-33-23(29-14-18-5-2-8-28-13-18)12-22(31-25(21)33)19-6-3-9-32(16-19)24(34)11-17-4-1-7-20(27)10-17/h1-2,4-5,7-8,10,12-13,15,19,29H,3,6,9,11,14,16,27H2
InChIKeyMALSYYQVQGXLMT-UHFFFAOYSA-N
XLogP4.03
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (CID 89333665) is 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is Nc1cccc(CC(=O)N2CCCC(c3cc(NCc4cccnc4)n4ncc(Br)c4n3)C2)c1.
What is the InChIKey of 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is MALSYYQVQGXLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN7O/c26-21-15-30-33-23(29-14-18-5-2-8-28-13-18)12-22(31-25(21)33)19-6-3-9-32(16-19)24(34)11-17-4-1-7-20(27)10-17/h1-2,4-5,7-8,10,12-13,15,19,29H,3,6,9,11,14,16,27H2.
What are the key properties of 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 520.44 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 89333665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).