[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone

C28H24N6OS — CID 16678965

IUPAC[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone
SMILESNc1nccn2c(C3CCN(C(=O)c4csc5ccccc45)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C28H24N6OS/c29-26-25-24(22-15-18-5-1-3-7-21(18)31-22)32-27(34(25)14-11-30-26)17-9-12-33(13-10-17)28(35)20-16-36-23-8-4-2-6-19(20)23/h1-8,11,14-17,31H,9-10,12-13H2,(H2,29,30)
InChIKeyUJQBNWSKRVFOQG-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.69
Rot. Bonds3

About [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone

[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone (PubChem CID 16678965) has the molecular formula C28H24N6OS and a molecular weight of 492.61 g/mol. Its IUPAC name is [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone
PubChem CID16678965
Molecular FormulaC28H24N6OS
Molecular Weight492.61 g/mol
Exact Mass492.17
IUPAC Name[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone
SMILESNc1nccn2c(C3CCN(C(=O)c4csc5ccccc45)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C28H24N6OS/c29-26-25-24(22-15-18-5-1-3-7-21(18)31-22)32-27(34(25)14-11-30-26)17-9-12-33(13-10-17)28(35)20-16-36-23-8-4-2-6-19(20)23/h1-8,11,14-17,31H,9-10,12-13H2,(H2,29,30)
InChIKeyUJQBNWSKRVFOQG-UHFFFAOYSA-N
XLogP5.69
TPSA92.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone?
The IUPAC name of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone (CID 16678965) is [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone?
The canonical SMILES for [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone is Nc1nccn2c(C3CCN(C(=O)c4csc5ccccc45)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone?
The InChIKey is UJQBNWSKRVFOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6OS/c29-26-25-24(22-15-18-5-1-3-7-21(18)31-22)32-27(34(25)14-11-30-26)17-9-12-33(13-10-17)28(35)20-16-36-23-8-4-2-6-19(20)23/h1-8,11,14-17,31H,9-10,12-13H2,(H2,29,30).
What are the key properties of [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone?
[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone has a molecular weight of 492.61 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-(1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 16678965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).