8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol

C39H47FN4O2 — CID 153358820

IUPAC8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESC/C=C(\C)NCCCCCCCCCC1=C(F)C=C(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)CC1
InChIInChI=1S/C39H47FN4O2/c1-3-28(2)41-23-13-8-6-4-5-7-12-16-31-18-17-30(24-34(31)40)26-36-39(46)44-27-37(32-19-21-33(45)22-20-32)42-35(38(44)43-36)25-29-14-10-9-11-15-29/h3,9-11,14-15,19-22,24,27,41,45-46H,4-8,12-13,16-18,23,25-26H2,1-2H3/b28-3+
InChIKeyNINLYIXKPLWHIO-YHWPHTBVSA-N
MW622.83 g/mol
LogP9.52
Rot. Bonds16

About 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol

8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (PubChem CID 153358820) has the molecular formula C39H47FN4O2 and a molecular weight of 622.83 g/mol. Its IUPAC name is 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.

Molecular Properties

Compound Name8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
PubChem CID153358820
Molecular FormulaC39H47FN4O2
Molecular Weight622.83 g/mol
Exact Mass622.37
IUPAC Name8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol
SMILESC/C=C(\C)NCCCCCCCCCC1=C(F)C=C(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)CC1
InChIInChI=1S/C39H47FN4O2/c1-3-28(2)41-23-13-8-6-4-5-7-12-16-31-18-17-30(24-34(31)40)26-36-39(46)44-27-37(32-19-21-33(45)22-20-32)42-35(38(44)43-36)25-29-14-10-9-11-15-29/h3,9-11,14-15,19-22,24,27,41,45-46H,4-8,12-13,16-18,23,25-26H2,1-2H3/b28-3+
InChIKeyNINLYIXKPLWHIO-YHWPHTBVSA-N
XLogP9.52
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Coelenterazine
CID 135445694
2-[[2-[[1-(2-Amino-3-methylbutyl)piperidin-4-yl]amino]-7-methylimidazo[4,5-b]pyridin-3-yl]methyl]-6-methylpyridin-3-ol
CID 22343463
4-{2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenol
CID 15897928
Antiproliferative agent-14
CID 86280647
4-[3-(Tert-butylamino)-6-chloroimidazo[1,2-a]pyridin-2-yl]phenol
CID 860281
4-Imidazo[1,2-a]pyridin-2-yl-phenol
CID 16682232
4-[3-(Cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenol
CID 856590
4-[6-Bromo-3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenol
CID 1154287
4-[[5-(4-Fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]methyl]phenol
CID 11347754
2-[4-(Dimethylamino)phenyl]imidazo[1,2-a]pyridin-6-ol
CID 17759200
EAPB-0503 metabolite M'5
CID 44224744
3-(8-Morpholin-4-yl-3-piperazin-1-ylimidazo[1,2-a]pyrazin-6-yl)phenol
CID 46946050

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The IUPAC name of 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol (CID 153358820) is 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol.
What is the SMILES notation for 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The canonical SMILES for 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is C/C=C(\C)NCCCCCCCCCC1=C(F)C=C(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)CC1.
What is the InChIKey of 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
The InChIKey is NINLYIXKPLWHIO-YHWPHTBVSA-N. The full InChI is InChI=1S/C39H47FN4O2/c1-3-28(2)41-23-13-8-6-4-5-7-12-16-31-18-17-30(24-34(31)40)26-36-39(46)44-27-37(32-19-21-33(45)22-20-32)42-35(38(44)43-36)25-29-14-10-9-11-15-29/h3,9-11,14-15,19-22,24,27,41,45-46H,4-8,12-13,16-18,23,25-26H2,1-2H3/b28-3+.
What are the key properties of 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol?
8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol has a molecular weight of 622.83 g/mol, XLogP of 9.52, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-[[4-[9-[[(E)-but-2-en-2-yl]amino]nonyl]-3-fluorocyclohexa-1,3-dien-1-yl]methyl]-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-ol is sourced from PubChem (CID 153358820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).