tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate

C120H178BrN33O14S3 — CID 157217884

IUPACtert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESC.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1.COC(=O)c1cnc(Br)s1.COC(=O)c1cnc(N2CCC(Nc3nc(NCc4cn(CCCN(CCCN(C(=O)OC(C)(C)C)C5CCCCC5)C(=O)OC(C)(C)C)nn4)nc4ccccc34)CC2)s1.COC(=O)c1cnc(N2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)s1
InChIInChI=1S/C43H63N11O6S.C38H60N10O4.C33H47N11O2S.C5H4BrNO2S.CH4/c1-42(2,3)59-40(56)52(22-14-24-54(32-15-9-8-10-16-32)41(57)60-43(4,5)6)21-13-23-53-29-31(49-50-53)27-44-38-47-34-18-12-11-17-33(34)36(48-38)46-30-19-25-51(26-20-30)39-45-28-35(61-39)37(55)58-7;1-37(2,3)51-35(49)46(23-13-25-48(30-14-8-7-9-15-30)36(50)52-38(4,5)6)22-12-24-47-27-29(44-45-47)26-40-34-42-32-17-11-10-16-31(32)33(43-34)41-28-18-20-39-21-19-28;1-46-31(45)29-22-37-33(47-29)43-19-13-25(14-20-43)38-30-27-11-5-6-12-28(27)39-32(40-30)36-21-26-23-44(42-41-26)18-8-16-34-15-7-17-35-24-9-3-2-4-10-24;1-9-4(8)3-2-7-5(6)10-3;/h11-12,17-18,28-30,32H,8-10,13-16,19-27H2,1-7H3,(H2,44,46,47,48);10-11,16-17,27-28,30,39H,7-9,12-15,18-26H2,1-6H3,(H2,40,41,42,43);5-6,11-12,22-25,34-35H,2-4,7-10,13-21H2,1H3,(H2,36,38,39,40);2H,1H3;1H4
InChIKeyASQBUKQUKFQHHQ-UHFFFAOYSA-N
MW2483.07 g/mol
LogP21.11
Rot. Bonds47

About tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate

tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 157217884) has the molecular formula C120H178BrN33O14S3 and a molecular weight of 2483.07 g/mol. Its IUPAC name is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID157217884
Molecular FormulaC120H178BrN33O14S3
Molecular Weight2483.07 g/mol
Exact Mass2480.26
IUPAC Nametert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESC.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1.COC(=O)c1cnc(Br)s1.COC(=O)c1cnc(N2CCC(Nc3nc(NCc4cn(CCCN(CCCN(C(=O)OC(C)(C)C)C5CCCCC5)C(=O)OC(C)(C)C)nn4)nc4ccccc34)CC2)s1.COC(=O)c1cnc(N2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)s1
InChIInChI=1S/C43H63N11O6S.C38H60N10O4.C33H47N11O2S.C5H4BrNO2S.CH4/c1-42(2,3)59-40(56)52(22-14-24-54(32-15-9-8-10-16-32)41(57)60-43(4,5)6)21-13-23-53-29-31(49-50-53)27-44-38-47-34-18-12-11-17-33(34)36(48-38)46-30-19-25-51(26-20-30)39-45-28-35(61-39)37(55)58-7;1-37(2,3)51-35(49)46(23-13-25-48(30-14-8-7-9-15-30)36(50)52-38(4,5)6)22-12-24-47-27-29(44-45-47)26-40-34-42-32-17-11-10-16-31(32)33(43-34)41-28-18-20-39-21-19-28;1-46-31(45)29-22-37-33(47-29)43-19-13-25(14-20-43)38-30-27-11-5-6-12-28(27)39-32(40-30)36-21-26-23-44(42-41-26)18-8-16-34-15-7-17-35-24-9-3-2-4-10-24;1-9-4(8)3-2-7-5(6)10-3;/h11-12,17-18,28-30,32H,8-10,13-16,19-27H2,1-7H3,(H2,44,46,47,48);10-11,16-17,27-28,30,39H,7-9,12-15,18-26H2,1-6H3,(H2,40,41,42,43);5-6,11-12,22-25,34-35H,2-4,7-10,13-21H2,1H3,(H2,36,38,39,40);2H,1H3;1H4
InChIKeyASQBUKQUKFQHHQ-UHFFFAOYSA-N
XLogP21.11
TPSA519.95 Ų
H-Bond Donors9
H-Bond Acceptors46
Rotatable Bonds47
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002483.07
LogP ≤ 521.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 157217884) is tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate is C.CC(C)(C)OC(=O)N(CCCN(C(=O)OC(C)(C)C)C1CCCCC1)CCCn1cc(CNc2nc(NC3CCNCC3)c3ccccc3n2)nn1.COC(=O)c1cnc(Br)s1.COC(=O)c1cnc(N2CCC(Nc3nc(NCc4cn(CCCN(CCCN(C(=O)OC(C)(C)C)C5CCCCC5)C(=O)OC(C)(C)C)nn4)nc4ccccc34)CC2)s1.COC(=O)c1cnc(N2CCC(Nc3nc(NCc4cn(CCCNCCCNC5CCCCC5)nn4)nc4ccccc34)CC2)s1.
What is the InChIKey of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is ASQBUKQUKFQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N11O6S.C38H60N10O4.C33H47N11O2S.C5H4BrNO2S.CH4/c1-42(2,3)59-40(56)52(22-14-24-54(32-15-9-8-10-16-32)41(57)60-43(4,5)6)21-13-23-53-29-31(49-50-53)27-44-38-47-34-18-12-11-17-33(34)36(48-38)46-30-19-25-51(26-20-30)39-45-28-35(61-39)37(55)58-7;1-37(2,3)51-35(49)46(23-13-25-48(30-14-8-7-9-15-30)36(50)52-38(4,5)6)22-12-24-47-27-29(44-45-47)26-40-34-42-32-17-11-10-16-31(32)33(43-34)41-28-18-20-39-21-19-28;1-46-31(45)29-22-37-33(47-29)43-19-13-25(14-20-43)38-30-27-11-5-6-12-28(27)39-32(40-30)36-21-26-23-44(42-41-26)18-8-16-34-15-7-17-35-24-9-3-2-4-10-24;1-9-4(8)3-2-7-5(6)10-3;/h11-12,17-18,28-30,32H,8-10,13-16,19-27H2,1-7H3,(H2,44,46,47,48);10-11,16-17,27-28,30,39H,7-9,12-15,18-26H2,1-6H3,(H2,40,41,42,43);5-6,11-12,22-25,34-35H,2-4,7-10,13-21H2,1H3,(H2,36,38,39,40);2H,1H3;1H4.
What are the key properties of tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate?
tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 2483.07 g/mol, XLogP of 21.11, 47 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-(piperidin-4-ylamino)quinazolin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate;methane;methyl 2-bromo-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate;methyl 2-[4-[[2-[[1-[3-[3-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]triazol-4-yl]methylamino]quinazolin-4-yl]amino]piperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 157217884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).