1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea

C33H31ClN8O2 — CID 59992185

IUPAC1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea
SMILESCOCCCNCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4cnc(-c5ccc(Cl)cc5)c4)n3)c2)cc1
InChIInChI=1S/C33H31ClN8O2/c1-44-17-3-14-35-19-23-6-12-27(13-7-23)38-33(43)39-28-5-2-4-25(18-28)30-21-41-16-15-36-31(41)32(40-30)42-20-29(37-22-42)24-8-10-26(34)11-9-24/h2,4-13,15-16,18,20-22,35H,3,14,17,19H2,1H3,(H2,38,39,43)
InChIKeyBWOXXBLWHVDBAV-UHFFFAOYSA-N
MW607.12 g/mol
LogP6.67
Rot. Bonds11

About 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea

1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea (PubChem CID 59992185) has the molecular formula C33H31ClN8O2 and a molecular weight of 607.12 g/mol. Its IUPAC name is 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea
PubChem CID59992185
Molecular FormulaC33H31ClN8O2
Molecular Weight607.12 g/mol
Exact Mass606.23
IUPAC Name1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea
SMILESCOCCCNCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4cnc(-c5ccc(Cl)cc5)c4)n3)c2)cc1
InChIInChI=1S/C33H31ClN8O2/c1-44-17-3-14-35-19-23-6-12-27(13-7-23)38-33(43)39-28-5-2-4-25(18-28)30-21-41-16-15-36-31(41)32(40-30)42-20-29(37-22-42)24-8-10-26(34)11-9-24/h2,4-13,15-16,18,20-22,35H,3,14,17,19H2,1H3,(H2,38,39,43)
InChIKeyBWOXXBLWHVDBAV-UHFFFAOYSA-N
XLogP6.67
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.12
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(3-chlorophenyl)methyl]propanamide
CID 16009054
3-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 20867287
1-(3-(8-(Pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-m-tolylurea
CID 11496099
1-(3-Chlorophenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11525669
1-(2-Chloro-5-(trifluoromethyl)phenyl)-3-(3-(8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl)phenyl)urea
CID 11541116
2-(4-chlorophenyl)-N-(3-pyridinyl)-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390216
N-[3-[6-(2-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76317861
N-[3-[6-(3-chlorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-fluorophenyl]pyrrolidine-1-carboxamide
CID 76332423
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445559
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]urea
CID 122445609
6-chloro-N-cyclohexyl-2-[4-(dimethylamino)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 1154253
N-(3-Chloro-4-methylphenyl)-3-{3-phenyl-3H-imidazo[4,5-B]pyridin-2-YL}propanamide
CID 16009200

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea?
The IUPAC name of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea (CID 59992185) is 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea?
The canonical SMILES for 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea is COCCCNCc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(-n4cnc(-c5ccc(Cl)cc5)c4)n3)c2)cc1.
What is the InChIKey of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea?
The InChIKey is BWOXXBLWHVDBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN8O2/c1-44-17-3-14-35-19-23-6-12-27(13-7-23)38-33(43)39-28-5-2-4-25(18-28)30-21-41-16-15-36-31(41)32(40-30)42-20-29(37-22-42)24-8-10-26(34)11-9-24/h2,4-13,15-16,18,20-22,35H,3,14,17,19H2,1H3,(H2,38,39,43).
What are the key properties of 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea?
1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea has a molecular weight of 607.12 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-[4-(4-chlorophenyl)imidazol-1-yl]imidazo[1,2-a]pyrazin-6-yl]phenyl]-3-[4-[(3-methoxypropylamino)methyl]phenyl]urea is sourced from PubChem (CID 59992185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).