(2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)

C154H195Cl2F6N31O3 — CID 160689290

About (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)

(2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine) (PubChem CID 160689290) has the molecular formula C154H195Cl2F6N31O3 and a molecular weight of 2713.36 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine).

Molecular Properties

• Compound Name: (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)
• PubChem CID: 160689290
• Molecular Formula: C154H195Cl2F6N31O3
• Molecular Weight: 2713.36 g/mol
• Exact Mass: 2710.53
• IUPAC Name: (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)
• SMILES: CCC(C)(C)C1CCC(N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)CC1.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(Cc3cccc4ccccc34)CC2)nc2ccccc12.CN(C)CC[C@H](Nc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12)C(N)=O
• InChI: InChI=1S/C32H37Cl2N7O.2C32H37F3N6O.C29H36N6.C29H48N6/c1-39(2)16-15-28(31(35)42)37-32-26-5-3-4-6-27(26)36-29(38-32)21-40-17-19-41(20-18-40)30(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23;2*1-39(2)18-8-17-36-31-27-11-6-7-12-28(27)37-29(38-31)23-40-19-21-41(22-20-40)30(24-9-4-3-5-10-24)25-13-15-26(16-14-25)42-32(33,34)35;1-33(2)16-8-15-30-29-26-13-5-6-14-27(26)31-28(32-29)22-35-19-17-34(18-20-35)21-24-11-7-10-23-9-3-4-12-25(23)24;1-6-29(2,3)23-12-14-24(15-13-23)35-20-18-34(19-21-35)22-27-31-26-11-8-7-10-25(26)28(32-27)30-16-9-17-33(4)5/h3-14,28,30H,15-21H2,1-2H3,(H2,35,42)(H,36,37,38);2*3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38);3-7,9-14H,8,15-22H2,1-2H3,(H,30,31,32);7-8,10-11,23-24H,6,9,12-22H2,1-5H3,(H,30,31,32)/t28-;;;;/m0..../s1
• InChIKey: RPESOEJDZCCGQK-XGGQFZQSSA-N
• XLogP: 26.23
• TPSA: 299.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 52
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2713.36
LogP ≤ 5	26.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)?

The IUPAC name of (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine) (CID 160689290) is (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine).

What is the SMILES notation for (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)?

The canonical SMILES for (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine) is CCC(C)(C)C1CCC(N2CCN(Cc3nc(NCCCN(C)C)c4ccccc4n3)CC2)CC1.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc12.CN(C)CCCNc1nc(CN2CCN(Cc3cccc4ccccc34)CC2)nc2ccccc12.CN(C)CC[C@H](Nc1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)nc2ccccc12)C(N)=O.

What is the InChIKey of (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)?

The InChIKey is RPESOEJDZCCGQK-XGGQFZQSSA-N. The full InChI is InChI=1S/C32H37Cl2N7O.2C32H37F3N6O.C29H36N6.C29H48N6/c1-39(2)16-15-28(31(35)42)37-32-26-5-3-4-6-27(26)36-29(38-32)21-40-17-19-41(20-18-40)30(22-7-11-24(33)12-8-22)23-9-13-25(34)14-10-23;2*1-39(2)18-8-17-36-31-27-11-6-7-12-28(27)37-29(38-31)23-40-19-21-41(22-20-40)30(24-9-4-3-5-10-24)25-13-15-26(16-14-25)42-32(33,34)35;1-33(2)16-8-15-30-29-26-13-5-6-14-27(26)31-28(32-29)22-35-19-17-34(18-20-35)21-24-11-7-10-23-9-3-4-12-25(23)24;1-6-29(2,3)23-12-14-24(15-13-23)35-20-18-34(19-21-35)22-27-31-26-11-8-7-10-25(26)28(32-27)30-16-9-17-33(4)5/h3-14,28,30H,15-21H2,1-2H3,(H2,35,42)(H,36,37,38);2*3-7,9-16,30H,8,17-23H2,1-2H3,(H,36,37,38);3-7,9-14H,8,15-22H2,1-2H3,(H,30,31,32);7-8,10-11,23-24H,6,9,12-22H2,1-5H3,(H,30,31,32)/t28-;;;;/m0..../s1.

What are the key properties of (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine)?

(2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine) has a molecular weight of 2713.36 g/mol, XLogP of 26.23, 52 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-4-(dimethylamino)butanamide;N',N'-dimethyl-N-[2-[[4-[4-(2-methylbutan-2-yl)cyclohexyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;N',N'-dimethyl-N-[2-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine;bis(N',N'-dimethyl-N-[2-[[4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine) is sourced from PubChem (CID 160689290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).