N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide

C29H29BrN6O — CID 16679556

IUPACN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide
SMILESNc1nccn2c(C3CCC(CNC(=O)Cc4cccc(Br)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C29H29BrN6O/c30-22-6-3-4-19(14-22)15-25(37)33-17-18-8-10-20(11-9-18)29-35-26(27-28(31)32-12-13-36(27)29)24-16-21-5-1-2-7-23(21)34-24/h1-7,12-14,16,18,20,34H,8-11,15,17H2,(H2,31,32)(H,33,37)
InChIKeyYJWDXQADSWXDEG-UHFFFAOYSA-N
MW557.50 g/mol
LogP5.86
Rot. Bonds6

About N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide

N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide (PubChem CID 16679556) has the molecular formula C29H29BrN6O and a molecular weight of 557.50 g/mol. Its IUPAC name is N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide.

Molecular Properties

Compound NameN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide
PubChem CID16679556
Molecular FormulaC29H29BrN6O
Molecular Weight557.50 g/mol
Exact Mass556.16
IUPAC NameN-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide
SMILESNc1nccn2c(C3CCC(CNC(=O)Cc4cccc(Br)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12
InChIInChI=1S/C29H29BrN6O/c30-22-6-3-4-19(14-22)15-25(37)33-17-18-8-10-20(11-9-18)29-35-26(27-28(31)32-12-13-36(27)29)24-16-21-5-1-2-7-23(21)34-24/h1-7,12-14,16,18,20,34H,8-11,15,17H2,(H2,31,32)(H,33,37)
InChIKeyYJWDXQADSWXDEG-UHFFFAOYSA-N
XLogP5.86
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide?
The IUPAC name of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide (CID 16679556) is N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide.
What is the SMILES notation for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide?
The canonical SMILES for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide is Nc1nccn2c(C3CCC(CNC(=O)Cc4cccc(Br)c4)CC3)nc(-c3cc4ccccc4[nH]3)c12.
What is the InChIKey of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide?
The InChIKey is YJWDXQADSWXDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrN6O/c30-22-6-3-4-19(14-22)15-25(37)33-17-18-8-10-20(11-9-18)29-35-26(27-28(31)32-12-13-36(27)29)24-16-21-5-1-2-7-23(21)34-24/h1-7,12-14,16,18,20,34H,8-11,15,17H2,(H2,31,32)(H,33,37).
What are the key properties of N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide?
N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide has a molecular weight of 557.50 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]-2-(3-bromophenyl)acetamide is sourced from PubChem (CID 16679556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).