1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol

C117H163F2N25O13S — CID 163722455

About 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol

1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol (PubChem CID 163722455) has the molecular formula C117H163F2N25O13S and a molecular weight of 2197.82 g/mol. Its IUPAC name is 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol.

Molecular Properties

• Compound Name: 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol
• PubChem CID: 163722455
• Molecular Formula: C117H163F2N25O13S
• Molecular Weight: 2197.82 g/mol
• Exact Mass: 2196.26
• IUPAC Name: 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol
• SMILES: COc1cc2c(N3CCCCC3N)nc(N3CCC3)nc2cc1OCCCN(C)C.COc1cc2c(N3CCCCC3O)nc(N3CCCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCOC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2nc(N3CCCC3)nc(N3CCCCC3O)c2cc1OC
• InChI: InChI=1S/C26H33F2N5O3S.C25H37N5O3.C25H33N5O2.C22H34N6O2.C19H26N4O3/c1-36-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-37(34,35)16-7-20;1-32-21-17-19-20(18-22(21)33-16-8-12-28-10-4-5-11-28)26-25(29-13-6-7-14-29)27-24(19)30-15-3-2-9-23(30)31;1-31-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-9-7-15-32-18-20;1-26(2)9-7-13-30-19-15-17-16(14-18(19)29-3)21(28-12-5-4-8-20(28)23)25-22(24-17)27-10-6-11-27;1-25-15-11-13-14(12-16(15)26-2)20-19(22-8-5-6-9-22)21-18(13)23-10-4-3-7-17(23)24/h17-18,20H,2-3,6-16H2,1H3,(H,29,30,31);17-18,23,31H,2-16H2,1H3;16-17,20H,2-5,7,9-15,18H2,1H3,(H,26,27,28);14-15,20H,4-13,23H2,1-3H3;11-12,17,24H,3-10H2,1-2H3
• InChIKey: KSSVZTIMEZSMLL-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 375.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2197.82
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?

The IUPAC name of 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol (CID 163722455) is 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol.

What is the SMILES notation for 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?

The canonical SMILES for 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol is COc1cc2c(N3CCCCC3N)nc(N3CCC3)nc2cc1OCCCN(C)C.COc1cc2c(N3CCCCC3O)nc(N3CCCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCOC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2nc(N3CCCC3)nc(N3CCCCC3O)c2cc1OC.

What is the InChIKey of 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?

The InChIKey is KSSVZTIMEZSMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O3S.C25H37N5O3.C25H33N5O2.C22H34N6O2.C19H26N4O3/c1-36-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-37(34,35)16-7-20;1-32-21-17-19-20(18-22(21)33-16-8-12-28-10-4-5-11-28)26-25(29-13-6-7-14-29)27-24(19)30-15-3-2-9-23(30)31;1-31-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-9-7-15-32-18-20;1-26(2)9-7-13-30-19-15-17-16(14-18(19)29-3)21(28-12-5-4-8-20(28)23)25-22(24-17)27-10-6-11-27;1-25-15-11-13-14(12-16(15)26-2)20-19(22-8-5-6-9-22)21-18(13)23-10-4-3-7-17(23)24/h17-18,20H,2-3,6-16H2,1H3,(H,29,30,31);17-18,23,31H,2-16H2,1H3;16-17,20H,2-5,7,9-15,18H2,1H3,(H,26,27,28);14-15,20H,4-13,23H2,1-3H3;11-12,17,24H,3-10H2,1-2H3.

What are the key properties of 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol?

1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol has a molecular weight of 2197.82 g/mol, XLogP of 15.01, 30 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azetidin-1-yl)-7-[3-(dimethylamino)propoxy]-6-methoxyquinazolin-4-yl]piperidin-2-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-(6,7-dimethoxy-2-pyrrolidin-1-ylquinazolin-4-yl)piperidin-2-ol;6-methoxy-N-(oxan-3-yl)-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperidin-2-ol is sourced from PubChem (CID 163722455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).