1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone

C25H30BrN9O2 — CID 58515996

IUPAC1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(C(C)Nc3ncnc4c3ncn4C3CCCCO3)cc(Br)c3cncn23)CC1
InChIInChI=1S/C25H30BrN9O2/c1-16(31-23-22-24(29-13-28-23)35(15-30-22)21-5-3-4-10-37-21)18-11-19(26)20-12-27-14-34(20)25(18)33-8-6-32(7-9-33)17(2)36/h11-16,21H,3-10H2,1-2H3,(H,28,29,31)
InChIKeyYQVLMYOTFHBULZ-UHFFFAOYSA-N
MW568.48 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone

1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone (PubChem CID 58515996) has the molecular formula C25H30BrN9O2 and a molecular weight of 568.48 g/mol. Its IUPAC name is 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone
PubChem CID58515996
Molecular FormulaC25H30BrN9O2
Molecular Weight568.48 g/mol
Exact Mass567.17
IUPAC Name1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2c(C(C)Nc3ncnc4c3ncn4C3CCCCO3)cc(Br)c3cncn23)CC1
InChIInChI=1S/C25H30BrN9O2/c1-16(31-23-22-24(29-13-28-23)35(15-30-22)21-5-3-4-10-37-21)18-11-19(26)20-12-27-14-34(20)25(18)33-8-6-32(7-9-33)17(2)36/h11-16,21H,3-10H2,1-2H3,(H,28,29,31)
InChIKeyYQVLMYOTFHBULZ-UHFFFAOYSA-N
XLogP3.78
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone (CID 58515996) is 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2c(C(C)Nc3ncnc4c3ncn4C3CCCCO3)cc(Br)c3cncn23)CC1.
What is the InChIKey of 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is YQVLMYOTFHBULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN9O2/c1-16(31-23-22-24(29-13-28-23)35(15-30-22)21-5-3-4-10-37-21)18-11-19(26)20-12-27-14-34(20)25(18)33-8-6-32(7-9-33)17(2)36/h11-16,21H,3-10H2,1-2H3,(H,28,29,31).
What are the key properties of 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone?
1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 568.48 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-bromo-6-[1-[[9-(oxan-2-yl)purin-6-yl]amino]ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58515996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).