2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline

C45H29N11O — CID 141050942

IUPAC2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline
SMILESc1ccc(-c2c3c(c(-c4cccnn4)c(-c4cnccn4)c2-c2ncccn2)C(c2cc4ccccc4[nH]2)C(c2ccc4ccccc4n2)(c2ncc[nH]2)O3)nc1
InChIInChI=1S/C45H29N11O/c1-3-11-29-27(9-1)15-16-35(55-29)45(44-51-23-24-52-44)41(33-25-28-10-2-4-12-30(28)54-33)40-36(32-14-7-20-53-56-32)37(34-26-46-21-22-48-34)39(43-49-18-8-19-50-43)38(42(40)57-45)31-13-5-6-17-47-31/h1-26,41,54H,(H,51,52)
InChIKeyAUTPFHKBZVPNLB-UHFFFAOYSA-N
MW739.80 g/mol
LogP8.34
Rot. Bonds7

About 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline

2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline (PubChem CID 141050942) has the molecular formula C45H29N11O and a molecular weight of 739.80 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline
PubChem CID141050942
Molecular FormulaC45H29N11O
Molecular Weight739.80 g/mol
Exact Mass739.26
IUPAC Name2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline
SMILESc1ccc(-c2c3c(c(-c4cccnn4)c(-c4cnccn4)c2-c2ncccn2)C(c2cc4ccccc4[nH]2)C(c2ccc4ccccc4n2)(c2ncc[nH]2)O3)nc1
InChIInChI=1S/C45H29N11O/c1-3-11-29-27(9-1)15-16-35(55-29)45(44-51-23-24-52-44)41(33-25-28-10-2-4-12-30(28)54-33)40-36(32-14-7-20-53-56-32)37(34-26-46-21-22-48-34)39(43-49-18-8-19-50-43)38(42(40)57-45)31-13-5-6-17-47-31/h1-26,41,54H,(H,51,52)
InChIKeyAUTPFHKBZVPNLB-UHFFFAOYSA-N
XLogP8.34
TPSA156.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.80
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline with MolForge

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Launch Full Analysis

Related Compounds

PKCiota-IN-2
CID 138393053
6-methoxy-3-methyl-7-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazolo[1,5-a]pyridin-3-yl]-1,2,3,4-tetrahydroisoquinoline
CID 145964008
PKCiota-IN-1
CID 145967445
2-[3-(1-methylpyrazol-4-yl)-4-phenylmethoxyphenyl]-6-piperidin-4-yl-1H-imidazo[4,5-b]pyridine
CID 90368128
2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136937045
2-[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136937046
2-[3-[2-[5-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 136937056
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 136937058
2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
CID 136937064
5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 136937081
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]methyl]ethanamine
CID 136937082
5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N,N-dimethylpyridin-3-amine
CID 136937083

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline?
The IUPAC name of 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline (CID 141050942) is 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline.
What is the SMILES notation for 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline?
The canonical SMILES for 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline is c1ccc(-c2c3c(c(-c4cccnn4)c(-c4cnccn4)c2-c2ncccn2)C(c2cc4ccccc4[nH]2)C(c2ccc4ccccc4n2)(c2ncc[nH]2)O3)nc1.
What is the InChIKey of 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline?
The InChIKey is AUTPFHKBZVPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N11O/c1-3-11-29-27(9-1)15-16-35(55-29)45(44-51-23-24-52-44)41(33-25-28-10-2-4-12-30(28)54-33)40-36(32-14-7-20-53-56-32)37(34-26-46-21-22-48-34)39(43-49-18-8-19-50-43)38(42(40)57-45)31-13-5-6-17-47-31/h1-26,41,54H,(H,51,52).
What are the key properties of 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline?
2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline has a molecular weight of 739.80 g/mol, XLogP of 8.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-yl)-3-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-6-pyrimidin-2-yl-3H-1-benzofuran-2-yl]quinoline is sourced from PubChem (CID 141050942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).