(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

C125H198N40O4 — CID 160916950

About (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (PubChem CID 160916950) has the molecular formula C125H198N40O4 and a molecular weight of 2325.23 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
• PubChem CID: 160916950
• Molecular Formula: C125H198N40O4
• Molecular Weight: 2325.23 g/mol
• Exact Mass: 2323.65
• IUPAC Name: (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine
• SMILES: CN(Cc1cn(CCCNCCCNC2CCCCC2)nn1)c1nc(NC2CCNCC2)c2ccccc2n1.N[C@@H](CCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.O=C(O)CCCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.c1ccc2c(NC3CCNCC3)nc(NCCn3cc(CCCNCCCCC4CCCCC4)nn3)nc2c1
• InChI: InChI=1S/C33H53N11O2.C33H52N10O2.C30H47N9.C29H46N10/c34-29(32(45)46)12-6-19-43-21-14-26(15-22-43)38-31-28-11-4-5-13-30(28)39-33(40-31)37-23-27-24-44(42-41-27)20-8-17-35-16-7-18-36-25-9-2-1-3-10-25;44-31(45)14-6-7-20-42-22-15-27(16-23-42)37-32-29-12-4-5-13-30(29)38-33(39-32)36-24-28-25-43(41-40-28)21-9-18-34-17-8-19-35-26-10-2-1-3-11-26;1-2-9-24(10-3-1)11-6-7-17-31-18-8-12-26-23-39(38-37-26)22-21-33-30-35-28-14-5-4-13-27(28)29(36-30)34-25-15-19-32-20-16-25;1-38(29-34-27-12-6-5-11-26(27)28(35-29)33-24-13-18-31-19-14-24)21-25-22-39(37-36-25)20-8-16-30-15-7-17-32-23-9-3-2-4-10-23/h4-5,11,13,24-26,29,35-36H,1-3,6-10,12,14-23,34H2,(H,45,46)(H2,37,38,39,40);4-5,12-13,25-27,34-35H,1-3,6-11,14-24H2,(H,44,45)(H2,36,37,38,39);4-5,13-14,23-25,31-32H,1-3,6-12,15-22H2,(H2,33,34,35,36);5-6,11-12,22-24,30-32H,2-4,7-10,13-21H2,1H3,(H,33,34,35)/t29-;;;/m0.../s1
• InChIKey: SRNIKDYGLVXGLY-VYEUTZPBSA-N
• XLogP: 15.53
• TPSA: 528.78 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 42
• Rotatable Bonds: 67
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2325.23
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The IUPAC name of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine (CID 160916950) is (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine.

What is the SMILES notation for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The canonical SMILES for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is CN(Cc1cn(CCCNCCCNC2CCCCC2)nn1)c1nc(NC2CCNCC2)c2ccccc2n1.N[C@@H](CCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1)C(=O)O.O=C(O)CCCCN1CCC(Nc2nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)nc3ccccc23)CC1.c1ccc2c(NC3CCNCC3)nc(NCCn3cc(CCCNCCCCC4CCCCC4)nn3)nc2c1.

What is the InChIKey of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

The InChIKey is SRNIKDYGLVXGLY-VYEUTZPBSA-N. The full InChI is InChI=1S/C33H53N11O2.C33H52N10O2.C30H47N9.C29H46N10/c34-29(32(45)46)12-6-19-43-21-14-26(15-22-43)38-31-28-11-4-5-13-30(28)39-33(40-31)37-23-27-24-44(42-41-27)20-8-17-35-16-7-18-36-25-9-2-1-3-10-25;44-31(45)14-6-7-20-42-22-15-27(16-23-42)37-32-29-12-4-5-13-30(29)38-33(39-32)36-24-28-25-43(41-40-28)21-9-18-34-17-8-19-35-26-10-2-1-3-11-26;1-2-9-24(10-3-1)11-6-7-17-31-18-8-12-26-23-39(38-37-26)22-21-33-30-35-28-14-5-4-13-27(28)29(36-30)34-25-15-19-32-20-16-25;1-38(29-34-27-12-6-5-11-26(27)28(35-29)33-24-13-18-31-19-14-24)21-25-22-39(37-36-25)20-8-16-30-15-7-17-32-23-9-3-2-4-10-23/h4-5,11,13,24-26,29,35-36H,1-3,6-10,12,14-23,34H2,(H,45,46)(H2,37,38,39,40);4-5,12-13,25-27,34-35H,1-3,6-11,14-24H2,(H,44,45)(H2,36,37,38,39);4-5,13-14,23-25,31-32H,1-3,6-12,15-22H2,(H2,33,34,35,36);5-6,11-12,22-24,30-32H,2-4,7-10,13-21H2,1H3,(H,33,34,35)/t29-;;;/m0.../s1.

What are the key properties of (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine?

(2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine has a molecular weight of 2325.23 g/mol, XLogP of 15.53, 67 rotatable bonds, 19 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;5-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]pentanoic acid;2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-2-N-methyl-4-N-piperidin-4-ylquinazoline-2,4-diamine;2-N-[2-[4-[3-(4-cyclohexylbutylamino)propyl]triazol-1-yl]ethyl]-4-N-piperidin-4-ylquinazoline-2,4-diamine is sourced from PubChem (CID 160916950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).