tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate

C27H25N5O3 — CID 44538700

IUPACtert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H25N5O3/c1-27(2,3)35-26(33)31-16-7-10-21(31)25-30-22(23-24(28)29-15-17-32(23)25)18-11-13-20(14-12-18)34-19-8-5-4-6-9-19/h4-17H,1-3H3,(H2,28,29)
InChIKeyDOGDRFOHYQVRQR-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.02
Rot. Bonds4

About tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate

tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate (PubChem CID 44538700) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate
PubChem CID44538700
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Nametert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H25N5O3/c1-27(2,3)35-26(33)31-16-7-10-21(31)25-30-22(23-24(28)29-15-17-32(23)25)18-11-13-20(14-12-18)34-19-8-5-4-6-9-19/h4-17H,1-3H3,(H2,28,29)
InChIKeyDOGDRFOHYQVRQR-UHFFFAOYSA-N
XLogP6.02
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate (CID 44538700) is tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate?
The InChIKey is DOGDRFOHYQVRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-27(2,3)35-26(33)31-16-7-10-21(31)25-30-22(23-24(28)29-15-17-32(23)25)18-11-13-20(14-12-18)34-19-8-5-4-6-9-19/h4-17H,1-3H3,(H2,28,29).
What are the key properties of tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate?
tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 44538700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).