(2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride

C117H145BrCl5N17O22 — CID 161366848

About (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride

(2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride (PubChem CID 161366848) has the molecular formula C117H145BrCl5N17O22 and a molecular weight of 2398.71 g/mol. Its IUPAC name is (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride.

Molecular Properties

• Compound Name: (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride
• PubChem CID: 161366848
• Molecular Formula: C117H145BrCl5N17O22
• Molecular Weight: 2398.71 g/mol
• Exact Mass: 2393.84
• IUPAC Name: (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCCCBr.CC(C)[C@H]1CC(=O)Cc2ccc(Cl)cc2Nc2ncnc3cc(O)c(cc23)OCCCNC1=O.COC(=O)[C@H](CC(=O)Cc1ccc(Cl)cc1Nc1ncnc2cc(OC)c(OCCCNC(=O)OC(C)(C)C)cc12)C(C)C.COc1cc2ncnc(Nc3cc(Cl)ccc3CC(=O)C[C@@H](C(=O)O)C(C)C)c2cc1OCCCN.COc1cc2ncnc3c2cc1OCCCNC(=O)[C@@H](C(C)C)CC(=O)Cc1ccc(Cl)cc1N3.Cl
• InChI: InChI=1S/C32H41ClN4O7.C26H31ClN4O5.C26H29ClN4O4.C25H27ClN4O4.C8H16BrNO2.ClH/c1-19(2)23(30(39)42-7)15-22(38)13-20-9-10-21(33)14-25(20)37-29-24-16-28(27(41-6)17-26(24)35-18-36-29)43-12-8-11-34-31(40)44-32(3,4)5;1-15(2)19(26(33)34)11-18(32)9-16-5-6-17(27)10-21(16)31-25-20-12-24(36-8-4-7-28)23(35-3)13-22(20)29-14-30-25;1-15(2)19-11-18(32)9-16-5-6-17(27)10-21(16)31-25-20-12-24(35-8-4-7-28-26(19)33)23(34-3)13-22(20)29-14-30-25;1-14(2)18-10-17(31)8-15-4-5-16(26)9-20(15)30-24-19-11-23(34-7-3-6-27-25(18)33)22(32)12-21(19)28-13-29-24;1-8(2,3)12-7(11)10-6-4-5-9;/h9-10,14,16-19,23H,8,11-13,15H2,1-7H3,(H,34,40)(H,35,36,37);5-6,10,12-15,19H,4,7-9,11,28H2,1-3H3,(H,33,34)(H,29,30,31);5-6,10,12-15,19H,4,7-9,11H2,1-3H3,(H,28,33)(H,29,30,31);4-5,9,11-14,18,32H,3,6-8,10H2,1-2H3,(H,27,33)(H,28,29,30);4-6H2,1-3H3,(H,10,11);1H/t23-;2*19-;18-;;/m1111../s1
• InChIKey: QBVKWAIYZSHWET-PEVQHPHASA-N
• XLogP: 22.73
• TPSA: 528.84 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2398.71
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride?

The IUPAC name of (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride (CID 161366848) is (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride.

What is the SMILES notation for (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride?

The canonical SMILES for (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride is CC(C)(C)OC(=O)NCCCBr.CC(C)[C@H]1CC(=O)Cc2ccc(Cl)cc2Nc2ncnc3cc(O)c(cc23)OCCCNC1=O.COC(=O)[C@H](CC(=O)Cc1ccc(Cl)cc1Nc1ncnc2cc(OC)c(OCCCNC(=O)OC(C)(C)C)cc12)C(C)C.COc1cc2ncnc(Nc3cc(Cl)ccc3CC(=O)C[C@@H](C(=O)O)C(C)C)c2cc1OCCCN.COc1cc2ncnc3c2cc1OCCCNC(=O)[C@@H](C(C)C)CC(=O)Cc1ccc(Cl)cc1N3.Cl.

What is the InChIKey of (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride?

The InChIKey is QBVKWAIYZSHWET-PEVQHPHASA-N. The full InChI is InChI=1S/C32H41ClN4O7.C26H31ClN4O5.C26H29ClN4O4.C25H27ClN4O4.C8H16BrNO2.ClH/c1-19(2)23(30(39)42-7)15-22(38)13-20-9-10-21(33)14-25(20)37-29-24-16-28(27(41-6)17-26(24)35-18-36-29)43-12-8-11-34-31(40)44-32(3,4)5;1-15(2)19(26(33)34)11-18(32)9-16-5-6-17(27)10-21(16)31-25-20-12-24(36-8-4-7-28)23(35-3)13-22(20)29-14-30-25;1-15(2)19-11-18(32)9-16-5-6-17(27)10-21(16)31-25-20-12-24(35-8-4-7-28-26(19)33)23(34-3)13-22(20)29-14-30-25;1-14(2)18-10-17(31)8-15-4-5-16(26)9-20(15)30-24-19-11-23(34-7-3-6-27-25(18)33)22(32)12-21(19)28-13-29-24;1-8(2,3)12-7(11)10-6-4-5-9;/h9-10,14,16-19,23H,8,11-13,15H2,1-7H3,(H,34,40)(H,35,36,37);5-6,10,12-15,19H,4,7-9,11,28H2,1-3H3,(H,33,34)(H,29,30,31);5-6,10,12-15,19H,4,7-9,11H2,1-3H3,(H,28,33)(H,29,30,31);4-5,9,11-14,18,32H,3,6-8,10H2,1-2H3,(H,27,33)(H,28,29,30);4-6H2,1-3H3,(H,10,11);1H/t23-;2*19-;18-;;/m1111../s1.

What are the key properties of (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride?

(2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride has a molecular weight of 2398.71 g/mol, XLogP of 22.73, 33 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[2-[[6-(3-aminopropoxy)-7-methoxyquinazolin-4-yl]amino]-4-chlorophenyl]-4-oxo-2-propan-2-ylpentanoic acid;tert-butyl N-(3-bromopropyl)carbamate;(12R)-5-chloro-20-hydroxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;(12R)-5-chloro-20-methoxy-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione;methyl (2R)-5-[4-chloro-2-[[7-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]quinazolin-4-yl]amino]phenyl]-4-oxo-2-propan-2-ylpentanoate;hydrochloride is sourced from PubChem (CID 161366848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).