6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one

C27H29N5O2 — CID 147107388

IUPAC6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one
SMILESCCN(CCO)c1ccc(Nc2nc(-c3ccc4c(c3)CC(=O)C4(C)C)cn3ccnc23)cc1
InChIInChI=1S/C27H29N5O2/c1-4-31(13-14-33)21-8-6-20(7-9-21)29-25-26-28-11-12-32(26)17-23(30-25)18-5-10-22-19(15-18)16-24(34)27(22,2)3/h5-12,15,17,33H,4,13-14,16H2,1-3H3,(H,29,30)
InChIKeyBLVGPHVLHCNHME-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.36
Rot. Bonds7

About 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one

6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one (PubChem CID 147107388) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one.

Molecular Properties

Compound Name6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one
PubChem CID147107388
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one
SMILESCCN(CCO)c1ccc(Nc2nc(-c3ccc4c(c3)CC(=O)C4(C)C)cn3ccnc23)cc1
InChIInChI=1S/C27H29N5O2/c1-4-31(13-14-33)21-8-6-20(7-9-21)29-25-26-28-11-12-32(26)17-23(30-25)18-5-10-22-19(15-18)16-24(34)27(22,2)3/h5-12,15,17,33H,4,13-14,16H2,1-3H3,(H,29,30)
InChIKeyBLVGPHVLHCNHME-UHFFFAOYSA-N
XLogP4.36
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-3-methyl-6-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-1H-inden-2-one
CID 158668845
6-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-indol-2-one
CID 59473614
5-[8-[4-(3-hydroxy-3-methylazetidin-1-yl)anilino]imidazo[1,2-a]pyrazin-6-yl]-1-methyl-3H-indol-2-one
CID 153260150
5-[8-(4-ethoxy-3-methoxyanilino)imidazo[1,2-a]pyrazin-6-yl]-1,3-dihydroinden-2-one
CID 158964988
1-(3-hydroxy-3-methylazetidin-1-yl)-2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]ethanone
CID 153092073
2-[4-[[6-(1H-indol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-2-methylpropan-1-ol
CID 59473478
1-methyl-5-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-3H-indol-2-one
CID 149389474
N-hydroxy-7-[4-[[6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]heptanamide
CID 142373520
6-(2,3-dihydro-1H-indol-6-yl)-N-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473507
2-[3-[[6-(3-aminophenyl)imidazo[1,2-a]pyrazin-8-yl]amino]phenoxy]-N,N-dimethylacetamide;4-[[6-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoic acid;2-[N-ethyl-4-[[6-[(E)-hex-1-enyl]imidazo[1,2-a]pyrazin-8-yl]amino]anilino]ethanol
CID 158750446
1-[4-[[6-(5H-cyclopenta[b]pyridin-3-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-3-methylazetidin-3-ol
CID 147069990
6-[8-(4-pyrrolidin-1-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-4H-1,4-benzoxazin-3-one
CID 134376937

Frequently Asked Questions

What is the IUPAC name of 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one?
The IUPAC name of 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one (CID 147107388) is 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one.
What is the SMILES notation for 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one?
The canonical SMILES for 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one is CCN(CCO)c1ccc(Nc2nc(-c3ccc4c(c3)CC(=O)C4(C)C)cn3ccnc23)cc1.
What is the InChIKey of 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one?
The InChIKey is BLVGPHVLHCNHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-4-31(13-14-33)21-8-6-20(7-9-21)29-25-26-28-11-12-32(26)17-23(30-25)18-5-10-22-19(15-18)16-24(34)27(22,2)3/h5-12,15,17,33H,4,13-14,16H2,1-3H3,(H,29,30).
What are the key properties of 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one?
6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one has a molecular weight of 455.56 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[4-[ethyl(2-hydroxyethyl)amino]anilino]imidazo[1,2-a]pyrazin-6-yl]-3,3-dimethyl-1H-inden-2-one is sourced from PubChem (CID 147107388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).