1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C25H27F6N9O5 — CID 87228353

IUPAC1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(C)c3cncn23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N9O.2C2HF3O2/c1-13-8-16(14(2)27-20-18-19(24-10-23-18)25-11-26-20)21(30-12-22-9-17(13)30)29-6-4-28(5-7-29)15(3)31;2*3-2(4,5)1(6)7/h8-12,14H,4-7H2,1-3H3,(H2,23,24,25,26,27);2*(H,6,7)
InChIKeyAWHPVGIRUVVZII-UHFFFAOYSA-N
MW647.54 g/mol
LogP3.42
Rot. Bonds4

About 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87228353) has the molecular formula C25H27F6N9O5 and a molecular weight of 647.54 g/mol. Its IUPAC name is 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID87228353
Molecular FormulaC25H27F6N9O5
Molecular Weight647.54 g/mol
Exact Mass647.20
IUPAC Name1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(C)c3cncn23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N9O.2C2HF3O2/c1-13-8-16(14(2)27-20-18-19(24-10-23-18)25-11-26-20)21(30-12-22-9-17(13)30)29-6-4-28(5-7-29)15(3)31;2*3-2(4,5)1(6)7/h8-12,14H,4-7H2,1-3H3,(H2,23,24,25,26,27);2*(H,6,7)
InChIKeyAWHPVGIRUVVZII-UHFFFAOYSA-N
XLogP3.42
TPSA181.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.54
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 87228353) is 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1CCN(c2c(C(C)Nc3ncnc4nc[nH]c34)cc(C)c3cncn23)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AWHPVGIRUVVZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9O.2C2HF3O2/c1-13-8-16(14(2)27-20-18-19(24-10-23-18)25-11-26-20)21(30-12-22-9-17(13)30)29-6-4-28(5-7-29)15(3)31;2*3-2(4,5)1(6)7/h8-12,14H,4-7H2,1-3H3,(H2,23,24,25,26,27);2*(H,6,7).
What are the key properties of 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 647.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-methyl-6-[1-(7H-purin-6-ylamino)ethyl]imidazo[1,5-a]pyridin-5-yl]piperazin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87228353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).