2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

C43H31N11O2S2 — CID 123346715

IUPAC2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=NC(=O)NC(c2ccnc3cc(-c4cc(-c5csc(C6C(C)=NC(=O)NC6c6nccn6C)n5)ccc4C#N)ccc23)C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C43H31N11O2S2/c1-22-35(40-50-33(20-57-40)25-6-4-24(18-44)5-7-25)37(52-42(55)48-22)30-12-13-46-32-17-26(10-11-29(30)32)31-16-27(8-9-28(31)19-45)34-21-58-41(51-34)36-23(2)49-43(56)53-38(36)39-47-14-15-54(39)3/h4-17,20-21,35-38H,1-3H3,(H,52,55)(H,53,56)
InChIKeyRFXZRXIXFRNKAA-UHFFFAOYSA-N
MW797.93 g/mol
LogP8.64
Rot. Bonds7

About 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile

2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 123346715) has the molecular formula C43H31N11O2S2 and a molecular weight of 797.93 g/mol. Its IUPAC name is 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
PubChem CID123346715
Molecular FormulaC43H31N11O2S2
Molecular Weight797.93 g/mol
Exact Mass797.21
IUPAC Name2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile
SMILESCC1=NC(=O)NC(c2ccnc3cc(-c4cc(-c5csc(C6C(C)=NC(=O)NC6c6nccn6C)n5)ccc4C#N)ccc23)C1c1nc(-c2ccc(C#N)cc2)cs1
InChIInChI=1S/C43H31N11O2S2/c1-22-35(40-50-33(20-57-40)25-6-4-24(18-44)5-7-25)37(52-42(55)48-22)30-12-13-46-32-17-26(10-11-29(30)32)31-16-27(8-9-28(31)19-45)34-21-58-41(51-34)36-23(2)49-43(56)53-38(36)39-47-14-15-54(39)3/h4-17,20-21,35-38H,1-3H3,(H,52,55)(H,53,56)
InChIKeyRFXZRXIXFRNKAA-UHFFFAOYSA-N
XLogP8.64
TPSA186.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.93
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile (CID 123346715) is 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is CC1=NC(=O)NC(c2ccnc3cc(-c4cc(-c5csc(C6C(C)=NC(=O)NC6c6nccn6C)n5)ccc4C#N)ccc23)C1c1nc(-c2ccc(C#N)cc2)cs1.
What is the InChIKey of 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is RFXZRXIXFRNKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N11O2S2/c1-22-35(40-50-33(20-57-40)25-6-4-24(18-44)5-7-25)37(52-42(55)48-22)30-12-13-46-32-17-26(10-11-29(30)32)31-16-27(8-9-28(31)19-45)34-21-58-41(51-34)36-23(2)49-43(56)53-38(36)39-47-14-15-54(39)3/h4-17,20-21,35-38H,1-3H3,(H,52,55)(H,53,56).
What are the key properties of 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile?
2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 797.93 g/mol, XLogP of 8.64, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidin-6-yl]quinolin-7-yl]-4-[2-[4-methyl-6-(1-methylimidazol-2-yl)-2-oxo-5,6-dihydro-1H-pyrimidin-5-yl]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 123346715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).