[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate

C106H108N22O16S — CID 161251992

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate
SMILESCOc1cc2nc(-c3cccc4cccnc34)nc(NCCc3ccccc3)c2cc1OC.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1ccc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc(NCCc3c[nH]c4ccccc34)c2c1.CS(=O)(=O)[O-]
InChIInChI=1S/C31H32N6O2.C27H24N4O2.C24H23N7O4.C23H25N5O5.CH4O3S/c1-36-15-17-37(18-16-36)31(38)22-9-7-21(8-10-22)29-34-28-12-11-24(39-2)19-26(28)30(35-29)32-14-13-23-20-33-27-6-4-3-5-25(23)27;1-32-23-16-21-22(17-24(23)33-2)30-27(20-12-6-10-19-11-7-14-28-25(19)20)31-26(21)29-15-13-18-8-4-3-5-9-18;1-33-19-11-14-16(12-20(19)34-2)28-24(29-21(14)25)26-9-5-8-18(32)23-31-30-22(35-23)17-10-13-6-3-4-7-15(13)27-17;1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-12,19-20,33H,13-18H2,1-2H3,(H,32,34,35);3-12,14,16-17H,13,15H2,1-2H3,(H,29,30,31);3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H3,25,26,28,29);3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)
InChIKeyRPKOBHKLAXOXMT-UHFFFAOYSA-N
MW1978.23 g/mol
LogP14.48
Rot. Bonds27

About [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate

[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate (PubChem CID 161251992) has the molecular formula C106H108N22O16S and a molecular weight of 1978.23 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate
PubChem CID161251992
Molecular FormulaC106H108N22O16S
Molecular Weight1978.23 g/mol
Exact Mass1976.80
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate
SMILESCOc1cc2nc(-c3cccc4cccnc34)nc(NCCc3ccccc3)c2cc1OC.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1ccc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc(NCCc3c[nH]c4ccccc34)c2c1.CS(=O)(=O)[O-]
InChIInChI=1S/C31H32N6O2.C27H24N4O2.C24H23N7O4.C23H25N5O5.CH4O3S/c1-36-15-17-37(18-16-36)31(38)22-9-7-21(8-10-22)29-34-28-12-11-24(39-2)19-26(28)30(35-29)32-14-13-23-20-33-27-6-4-3-5-25(23)27;1-32-23-16-21-22(17-24(23)33-2)30-27(20-12-6-10-19-11-7-14-28-25(19)20)31-26(21)29-15-13-18-8-4-3-5-9-18;1-33-19-11-14-16(12-20(19)34-2)28-24(29-21(14)25)26-9-5-8-18(32)23-31-30-22(35-23)17-10-13-6-3-4-7-15(13)27-17;1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-12,19-20,33H,13-18H2,1-2H3,(H,32,34,35);3-12,14,16-17H,13,15H2,1-2H3,(H,29,30,31);3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H3,25,26,28,29);3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)
InChIKeyRPKOBHKLAXOXMT-UHFFFAOYSA-N
XLogP14.48
TPSA480.33 Ų
H-Bond Donors7
H-Bond Acceptors33
Rotatable Bonds27
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001978.23
LogP ≤ 514.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate (CID 161251992) is [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate is COc1cc2nc(-c3cccc4cccnc34)nc(NCCc3ccccc3)c2cc1OC.COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)[nH+]c(N)c2cc1OC.COc1cc2nc(NCCCC(=O)c3nnc(-c4cc5ccccc5[nH]4)o3)nc(N)c2cc1OC.COc1ccc2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)nc(NCCc3c[nH]c4ccccc34)c2c1.CS(=O)(=O)[O-].
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate?
The InChIKey is RPKOBHKLAXOXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O2.C27H24N4O2.C24H23N7O4.C23H25N5O5.CH4O3S/c1-36-15-17-37(18-16-36)31(38)22-9-7-21(8-10-22)29-34-28-12-11-24(39-2)19-26(28)30(35-29)32-14-13-23-20-33-27-6-4-3-5-25(23)27;1-32-23-16-21-22(17-24(23)33-2)30-27(20-12-6-10-19-11-7-14-28-25(19)20)31-26(21)29-15-13-18-8-4-3-5-9-18;1-33-19-11-14-16(12-20(19)34-2)28-24(29-21(14)25)26-9-5-8-18(32)23-31-30-22(35-23)17-10-13-6-3-4-7-15(13)27-17;1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-12,19-20,33H,13-18H2,1-2H3,(H,32,34,35);3-12,14,16-17H,13,15H2,1-2H3,(H,29,30,31);3-4,6-7,10-12,27H,5,8-9H2,1-2H3,(H3,25,26,28,29);3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate?
[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate has a molecular weight of 1978.23 g/mol, XLogP of 14.48, 27 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(1H-indol-2-yl)-1,3,4-oxadiazol-2-yl]butan-1-one;6,7-dimethoxy-N-(2-phenylethyl)-2-quinolin-8-ylquinazolin-4-amine;[4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methoxyquinazolin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;methanesulfonate is sourced from PubChem (CID 161251992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).