1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline

C40H27N11 — CID 141053945

IUPAC1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline
SMILESc1ccc2nc(N3C(c4ncc[nH]4)=C(c4nccc5ccccc45)C(c4ccn[nH]4)=NC3(c3cnccn3)c3cc4ccccc4[nH]3)ccc2c1
InChIInChI=1S/C40H27N11/c1-4-10-28-25(7-1)15-17-43-36(28)35-37(31-16-18-46-50-31)49-40(33-24-41-19-20-42-33,32-23-27-9-3-6-12-30(27)47-32)51(38(35)39-44-21-22-45-39)34-14-13-26-8-2-5-11-29(26)48-34/h1-24,47H,(H,44,45)(H,46,50)
InChIKeyNGSUZNLCKZVRMY-UHFFFAOYSA-N
MW661.73 g/mol
LogP7.28
Rot. Bonds6

About 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline

1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline (PubChem CID 141053945) has the molecular formula C40H27N11 and a molecular weight of 661.73 g/mol. Its IUPAC name is 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline.

Molecular Properties

Compound Name1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline
PubChem CID141053945
Molecular FormulaC40H27N11
Molecular Weight661.73 g/mol
Exact Mass661.25
IUPAC Name1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline
SMILESc1ccc2nc(N3C(c4ncc[nH]4)=C(c4nccc5ccccc45)C(c4ccn[nH]4)=NC3(c3cnccn3)c3cc4ccccc4[nH]3)ccc2c1
InChIInChI=1S/C40H27N11/c1-4-10-28-25(7-1)15-17-43-36(28)35-37(31-16-18-46-50-31)49-40(33-24-41-19-20-42-33,32-23-27-9-3-6-12-30(27)47-32)51(38(35)39-44-21-22-45-39)34-14-13-26-8-2-5-11-29(26)48-34/h1-24,47H,(H,44,45)(H,46,50)
InChIKeyNGSUZNLCKZVRMY-UHFFFAOYSA-N
XLogP7.28
TPSA140.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.73
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline with MolForge

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Related Compounds

2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline
CID 141325979
(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-7-pyrazin-2-yl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 137336887
2-[5-(1-benzothiophen-2-yl)-3-isoquinolin-1-yl-6-pyrazin-2-yl-7-pyrimidin-2-yl-4-quinolin-2-yl-1H-indol-2-yl]quinoxaline
CID 141152611
3-(4-pyrazin-2-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 33112769
2-[4-(1H-imidazol-2-yl)phenyl]-1H-benzimidazole
CID 76845877
2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 7033665
pyrazin-2-yl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 108741613
1-[3-isoquinolin-1-yl-5-(6-pyrazin-2-ylpyren-1-yl)phenyl]isoquinoline
CID 144554024
6-isoquinolin-1-yl-1H-pyridin-2-one
CID 163399780
N,N-dimethyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrimidin-2-amine
CID 58546783
2-[3-[3-(3-methoxyphenyl)pyrazin-2-yl]oxyazetidin-1-yl]quinoline
CID 58547950
2-[1-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-2-pyridin-2-yl-3-pyrimidin-2-yltriazol-4-yl]pyrazine
CID 141336718

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline?
The IUPAC name of 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline (CID 141053945) is 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline.
What is the SMILES notation for 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline?
The canonical SMILES for 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline is c1ccc2nc(N3C(c4ncc[nH]4)=C(c4nccc5ccccc45)C(c4ccn[nH]4)=NC3(c3cnccn3)c3cc4ccccc4[nH]3)ccc2c1.
What is the InChIKey of 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline?
The InChIKey is NGSUZNLCKZVRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N11/c1-4-10-28-25(7-1)15-17-43-36(28)35-37(31-16-18-46-50-31)49-40(33-24-41-19-20-42-33,32-23-27-9-3-6-12-30(27)47-32)51(38(35)39-44-21-22-45-39)34-14-13-26-8-2-5-11-29(26)48-34/h1-24,47H,(H,44,45)(H,46,50).
What are the key properties of 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline?
1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline has a molecular weight of 661.73 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-1-quinolin-2-ylpyrimidin-5-yl]isoquinoline is sourced from PubChem (CID 141053945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).