N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide

C48H49N15O2 — CID 91266948

IUPACN-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
SMILESCc1cc(C2CCN(c3ncnc(Nc4cccc(NC(=O)CCC(=O)Nc5cccc(Nc6ncnc(N7CCN(c8ccc(C#N)cc8)CC7)n6)c5C)c4C)n3)CC2)ccc1C#N
InChIInChI=1S/C48H49N15O2/c1-31-26-36(12-13-37(31)28-50)35-18-20-62(21-19-35)47-53-29-51-45(59-47)57-41-8-4-6-39(32(41)2)55-43(64)16-17-44(65)56-40-7-5-9-42(33(40)3)58-46-52-30-54-48(60-46)63-24-22-61(23-25-63)38-14-10-34(27-49)11-15-38/h4-15,26,29-30,35H,16-25H2,1-3H3,(H,55,64)(H,56,65)(H,51,53,57,59)(H,52,54,58,60)
InChIKeyQTIAPZKICAEKHS-UHFFFAOYSA-N
MW868.02 g/mol
LogP7.28
Rot. Bonds13

About N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide

N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide (PubChem CID 91266948) has the molecular formula C48H49N15O2 and a molecular weight of 868.02 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
PubChem CID91266948
Molecular FormulaC48H49N15O2
Molecular Weight868.02 g/mol
Exact Mass867.42
IUPAC NameN-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
SMILESCc1cc(C2CCN(c3ncnc(Nc4cccc(NC(=O)CCC(=O)Nc5cccc(Nc6ncnc(N7CCN(c8ccc(C#N)cc8)CC7)n6)c5C)c4C)n3)CC2)ccc1C#N
InChIInChI=1S/C48H49N15O2/c1-31-26-36(12-13-37(31)28-50)35-18-20-62(21-19-35)47-53-29-51-45(59-47)57-41-8-4-6-39(32(41)2)55-43(64)16-17-44(65)56-40-7-5-9-42(33(40)3)58-46-52-30-54-48(60-46)63-24-22-61(23-25-63)38-14-10-34(27-49)11-15-38/h4-15,26,29-30,35H,16-25H2,1-3H3,(H,55,64)(H,56,65)(H,51,53,57,59)(H,52,54,58,60)
InChIKeyQTIAPZKICAEKHS-UHFFFAOYSA-N
XLogP7.28
TPSA216.90 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.02
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide 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 N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
The IUPAC name of N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide (CID 91266948) is N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide.
What is the SMILES notation for N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
The canonical SMILES for N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide is Cc1cc(C2CCN(c3ncnc(Nc4cccc(NC(=O)CCC(=O)Nc5cccc(Nc6ncnc(N7CCN(c8ccc(C#N)cc8)CC7)n6)c5C)c4C)n3)CC2)ccc1C#N.
What is the InChIKey of N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
The InChIKey is QTIAPZKICAEKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N15O2/c1-31-26-36(12-13-37(31)28-50)35-18-20-62(21-19-35)47-53-29-51-45(59-47)57-41-8-4-6-39(32(41)2)55-43(64)16-17-44(65)56-40-7-5-9-42(33(40)3)58-46-52-30-54-48(60-46)63-24-22-61(23-25-63)38-14-10-34(27-49)11-15-38/h4-15,26,29-30,35H,16-25H2,1-3H3,(H,55,64)(H,56,65)(H,51,53,57,59)(H,52,54,58,60).
What are the key properties of N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?
N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide has a molecular weight of 868.02 g/mol, XLogP of 7.28, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(4-cyano-3-methylphenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[3-[[4-[4-(4-cyanophenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide is sourced from PubChem (CID 91266948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).