2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole

C45H27N9O — CID 141035974

IUPAC2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
SMILESc1cnc(-c2c(-c3cc[nH]n3)c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c(-c3nc4ccccc4[nH]3)c2-c2nc3ccccc3o2)nc1
InChIInChI=1S/C45H27N9O/c1-3-12-28-26(10-1)20-24-46-42(28)38-36(33-19-18-27-11-2-4-13-29(27)50-33)37(34-21-25-49-54-34)39(43-47-22-9-23-48-43)41(45-53-32-16-7-8-17-35(32)55-45)40(38)44-51-30-14-5-6-15-31(30)52-44/h1-25H,(H,49,54)(H,51,52)
InChIKeyUORPBUYTJCVFRT-UHFFFAOYSA-N
MW709.77 g/mol
LogP10.32
Rot. Bonds6

About 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole

2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole (PubChem CID 141035974) has the molecular formula C45H27N9O and a molecular weight of 709.77 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
PubChem CID141035974
Molecular FormulaC45H27N9O
Molecular Weight709.77 g/mol
Exact Mass709.23
IUPAC Name2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
SMILESc1cnc(-c2c(-c3cc[nH]n3)c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c(-c3nc4ccccc4[nH]3)c2-c2nc3ccccc3o2)nc1
InChIInChI=1S/C45H27N9O/c1-3-12-28-26(10-1)20-24-46-42(28)38-36(33-19-18-27-11-2-4-13-29(27)50-33)37(34-21-25-49-54-34)39(43-47-22-9-23-48-43)41(45-53-32-16-7-8-17-35(32)55-45)40(38)44-51-30-14-5-6-15-31(30)52-44/h1-25H,(H,49,54)(H,51,52)
InChIKeyUORPBUYTJCVFRT-UHFFFAOYSA-N
XLogP10.32
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.77
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole 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

3-((2S)-2-amino-3-(2-amino-5-(3-methyl-1H-pyrazolo[4,3-b]pyrazin-5-yl)-6-(2-methylfuran-3-yl)pyridin-3-yloxy)propyl)-1H-indole-2-carboxamide
CID 46226156
US10596184, Example 54
CID 122447475
US10022387, Example 49
CID 122447476
US10022387, Example 53
CID 122447482
US10022387, Example 57
CID 122447538
US10022387, Example 48
CID 122447575
N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
CID 165414582
5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
[2-[4-[[2-[(1,3-Benzoxazol-2-ylamino)methyl]-1-[3-methyl-2-(triazol-2-yl)benzoyl]piperidin-3-yl]methyl]pyrimidin-2-yl]-4-methylphenyl]-[2-[[(6-fluoro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]methanone
CID 123179954
6-[7-(difluoromethyl)-1-[6-(methylcarbamoylamino)-2-pyridinyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]-2-[6-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)quinolin-5-yl]-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-1,3-benzoxazole-4-carboxamide
CID 132181505
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 136937087
N-[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136943250

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole (CID 141035974) is 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole is c1cnc(-c2c(-c3cc[nH]n3)c(-c3ccc4ccccc4n3)c(-c3nccc4ccccc34)c(-c3nc4ccccc4[nH]3)c2-c2nc3ccccc3o2)nc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole?
The InChIKey is UORPBUYTJCVFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N9O/c1-3-12-28-26(10-1)20-24-46-42(28)38-36(33-19-18-27-11-2-4-13-29(27)50-33)37(34-21-25-49-54-34)39(43-47-22-9-23-48-43)41(45-53-32-16-7-8-17-35(32)55-45)40(38)44-51-30-14-5-6-15-31(30)52-44/h1-25H,(H,49,54)(H,51,52).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole?
2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole has a molecular weight of 709.77 g/mol, XLogP of 10.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 141035974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).