1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

C28H31N5O — CID 11442386

IUPAC1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(CN4CCCC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(17-22)34-19-20-7-2-1-3-8-20)31-28(33(26)14-11-30-27)23-15-21(16-23)18-32-12-4-5-13-32/h1-3,6-11,14,17,21,23H,4-5,12-13,15-16,18-19H2,(H2,29,30)
InChIKeyCQFVDHNTTRWVQD-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.15
Rot. Bonds7

About 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 11442386) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID11442386
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CC(CN4CCCC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(17-22)34-19-20-7-2-1-3-8-20)31-28(33(26)14-11-30-27)23-15-21(16-23)18-32-12-4-5-13-32/h1-3,6-11,14,17,21,23H,4-5,12-13,15-16,18-19H2,(H2,29,30)
InChIKeyCQFVDHNTTRWVQD-UHFFFAOYSA-N
XLogP5.15
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (CID 11442386) is 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(C3CC(CN4CCCC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12.
What is the InChIKey of 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is CQFVDHNTTRWVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c29-27-26-25(22-9-6-10-24(17-22)34-19-20-7-2-1-3-8-20)31-28(33(26)14-11-30-27)23-15-21(16-23)18-32-12-4-5-13-32/h1-3,6-11,14,17,21,23H,4-5,12-13,15-16,18-19H2,(H2,29,30).
What are the key properties of 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 453.59 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylmethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 11442386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).