3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

C29H33N5O — CID 11225122

IUPAC3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CCC(CN4CCC4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C29H33N5O/c30-28-27-26(24-8-4-9-25(18-24)35-20-22-6-2-1-3-7-22)32-29(34(27)17-14-31-28)23-12-10-21(11-13-23)19-33-15-5-16-33/h1-4,6-9,14,17-18,21,23H,5,10-13,15-16,19-20H2,(H2,30,31)
InChIKeyRLESQNUKOGTRMF-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.54
Rot. Bonds7

About 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine

3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (PubChem CID 11225122) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
PubChem CID11225122
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
SMILESNc1nccn2c(C3CCC(CN4CCC4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIInChI=1S/C29H33N5O/c30-28-27-26(24-8-4-9-25(18-24)35-20-22-6-2-1-3-7-22)32-29(34(27)17-14-31-28)23-12-10-21(11-13-23)19-33-15-5-16-33/h1-4,6-9,14,17-18,21,23H,5,10-13,15-16,19-20H2,(H2,30,31)
InChIKeyRLESQNUKOGTRMF-UHFFFAOYSA-N
XLogP5.54
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine (CID 11225122) is 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is Nc1nccn2c(C3CCC(CN4CCC4)CC3)nc(-c3cccc(OCc4ccccc4)c3)c12.
What is the InChIKey of 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is RLESQNUKOGTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c30-28-27-26(24-8-4-9-25(18-24)35-20-22-6-2-1-3-7-22)32-29(34(27)17-14-31-28)23-12-10-21(11-13-23)19-33-15-5-16-33/h1-4,6-9,14,17-18,21,23H,5,10-13,15-16,19-20H2,(H2,30,31).
What are the key properties of 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine?
3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 467.62 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-1-ylmethyl)cyclohexyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 11225122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).