3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide

C42H50N14O3S — CID 166691214

IUPAC3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCc1cc2nc(CN(C)c3nc(Nc4cccc(CN5CCN(S(=O)(=O)c6cnn(C)c6C)CC5)c4)nc(NC(Cc4ccc(C#N)cc4)C(=O)N(C)C)n3)[nH]c2cc1C
InChIInChI=1S/C42H50N14O3S/c1-27-19-34-35(20-28(27)2)47-38(46-34)26-53(6)42-50-40(49-41(51-42)48-36(39(57)52(4)5)22-30-11-13-31(23-43)14-12-30)45-33-10-8-9-32(21-33)25-55-15-17-56(18-16-55)60(58,59)37-24-44-54(7)29(37)3/h8-14,19-21,24,36H,15-18,22,25-26H2,1-7H3,(H,46,47)(H2,45,48,49,50,51)
InChIKeyNOBFGCLXMNUUIW-UHFFFAOYSA-N
MW831.02 g/mol
LogP4.28
Rot. Bonds14

About 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide

3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (PubChem CID 166691214) has the molecular formula C42H50N14O3S and a molecular weight of 831.02 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
PubChem CID166691214
Molecular FormulaC42H50N14O3S
Molecular Weight831.02 g/mol
Exact Mass830.39
IUPAC Name3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
SMILESCc1cc2nc(CN(C)c3nc(Nc4cccc(CN5CCN(S(=O)(=O)c6cnn(C)c6C)CC5)c4)nc(NC(Cc4ccc(C#N)cc4)C(=O)N(C)C)n3)[nH]c2cc1C
InChIInChI=1S/C42H50N14O3S/c1-27-19-34-35(20-28(27)2)47-38(46-34)26-53(6)42-50-40(49-41(51-42)48-36(39(57)52(4)5)22-30-11-13-31(23-43)14-12-30)45-33-10-8-9-32(21-33)25-55-15-17-56(18-16-55)60(58,59)37-24-44-54(7)29(37)3/h8-14,19-21,24,36H,15-18,22,25-26H2,1-7H3,(H,46,47)(H2,45,48,49,50,51)
InChIKeyNOBFGCLXMNUUIW-UHFFFAOYSA-N
XLogP4.28
TPSA197.19 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.02
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The IUPAC name of 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide (CID 166691214) is 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The canonical SMILES for 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide is Cc1cc2nc(CN(C)c3nc(Nc4cccc(CN5CCN(S(=O)(=O)c6cnn(C)c6C)CC5)c4)nc(NC(Cc4ccc(C#N)cc4)C(=O)N(C)C)n3)[nH]c2cc1C.
What is the InChIKey of 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
The InChIKey is NOBFGCLXMNUUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N14O3S/c1-27-19-34-35(20-28(27)2)47-38(46-34)26-53(6)42-50-40(49-41(51-42)48-36(39(57)52(4)5)22-30-11-13-31(23-43)14-12-30)45-33-10-8-9-32(21-33)25-55-15-17-56(18-16-55)60(58,59)37-24-44-54(7)29(37)3/h8-14,19-21,24,36H,15-18,22,25-26H2,1-7H3,(H,46,47)(H2,45,48,49,50,51).
What are the key properties of 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide?
3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide has a molecular weight of 831.02 g/mol, XLogP of 4.28, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2-[[4-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl-methylamino]-6-[3-[[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methyl]anilino]-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide is sourced from PubChem (CID 166691214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).