N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol

C125H166N26O11S2 — CID 167553727

About N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol

N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol (PubChem CID 167553727) has the molecular formula C125H166N26O11S2 and a molecular weight of 2273.01 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol
• PubChem CID: 167553727
• Molecular Formula: C125H166N26O11S2
• Molecular Weight: 2273.01 g/mol
• Exact Mass: 2271.27
• IUPAC Name: N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol
• SMILES: COc1cc2c(N3CCCC(N)C3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(N3CCCC(O)C3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCOCC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C25H34N6O.2C25H33N5O3S.2C25H33N5O2/c1-32-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)31-15-7-9-20(26)18-31;1-33-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-9-7-15-34(31,32)18-20;1-33-23-18-21-22(17-19(23)7-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-8-15-34(31,32)16-9-20;1-32-23-17-21-22(16-19(23)8-6-12-28-10-2-3-11-28)26-25(29-13-4-5-14-29)27-24(21)30-15-7-9-20(31)18-30;1-31-23-18-21-22(17-19(23)7-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-8-15-32-16-9-20/h16-17,20H,2-5,7,9-15,18,26H2,1H3;16-17,20H,2-5,7,9-15,18H2,1H3,(H,26,27,28);17-18,20H,2-5,8-16H2,1H3,(H,26,27,28);16-17,20,31H,2-5,7,9-15,18H2,1H3;17-18,20H,2-5,8-16H2,1H3,(H,26,27,28)
• InChIKey: CSTBAWFLFDZWMX-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 373.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 23
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2273.01
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol (CID 167553727) is N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol.

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

The canonical SMILES for N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol is COc1cc2c(N3CCCC(N)C3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(N3CCCC(O)C3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCOCC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCCC3)nc2cc1C#CCN1CCCC1.

What is the InChIKey of N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol?

The InChIKey is CSTBAWFLFDZWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.2C25H33N5O3S.2C25H33N5O2/c1-32-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)31-15-7-9-20(26)18-31;1-33-23-17-21-22(16-19(23)8-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-9-7-15-34(31,32)18-20;1-33-23-18-21-22(17-19(23)7-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-8-15-34(31,32)16-9-20;1-32-23-17-21-22(16-19(23)8-6-12-28-10-2-3-11-28)26-25(29-13-4-5-14-29)27-24(21)30-15-7-9-20(31)18-30;1-31-23-18-21-22(17-19(23)7-6-12-29-10-2-3-11-29)27-25(30-13-4-5-14-30)28-24(21)26-20-8-15-32-16-9-20/h16-17,20H,2-5,7,9-15,18,26H2,1H3;16-17,20H,2-5,7,9-15,18H2,1H3,(H,26,27,28);17-18,20H,2-5,8-16H2,1H3,(H,26,27,28);16-17,20,31H,2-5,7,9-15,18H2,1H3;17-18,20H,2-5,8-16H2,1H3,(H,26,27,28).

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

N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol has a molecular weight of 2273.01 g/mol, XLogP of 13.89, 23 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothian-3-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;6-methoxy-N-(oxan-4-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-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-amine;1-[6-methoxy-2-pyrrolidin-1-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]piperidin-3-ol is sourced from PubChem (CID 167553727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).