N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C122H179N23O25S7 — CID 163880379

About N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163880379) has the molecular formula C122H179N23O25S7 and a molecular weight of 2592.38 g/mol. Its IUPAC name is N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 163880379
• Molecular Formula: C122H179N23O25S7
• Molecular Weight: 2592.38 g/mol
• Exact Mass: 2590.15
• IUPAC Name: N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: CCOc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCOCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(NC(=O)C3CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(SC(C)C)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C25H37N5O6S2.C25H37N5O5S.C25H35N5O5S.C24H36N4O4S2.C23H34N4O5S/c1-35-22-17-20-21(18-23(22)36-12-4-9-29-7-2-3-8-29)27-25(30-10-15-38(33,34)16-11-30)28-24(20)26-19-5-13-37(31,32)14-6-19;1-33-22-17-20-21(18-23(22)35-12-4-9-29-7-2-3-8-29)27-25(30-10-13-34-14-11-30)28-24(20)26-19-5-15-36(31,32)16-6-19;1-34-21-15-19-20(16-22(21)35-12-4-11-30-9-2-3-10-30)27-25(29-24(31)17-5-6-17)28-23(19)26-18-7-13-36(32,33)14-8-18;1-17(2)33-24-26-20-16-22(32-12-6-11-28-9-4-5-10-28)21(31-3)15-19(20)23(27-24)25-18-7-13-34(29,30)14-8-18;1-3-31-23-25-19-16-21(32-12-6-11-27-9-4-5-10-27)20(30-2)15-18(19)22(26-23)24-17-7-13-33(28,29)14-8-17/h17-19H,2-16H2,1H3,(H,26,27,28);17-19H,2-16H2,1H3,(H,26,27,28);15-18H,2-14H2,1H3,(H2,26,27,28,29,31);15-18H,4-14H2,1-3H3,(H,25,26,27);15-17H,3-14H2,1-2H3,(H,24,25,26)
• InChIKey: PSRBGFWHNIEPHE-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 556.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 48
• Rotatable Bonds: 48
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2592.38
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163880379) is N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is CCOc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCOCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(NC(=O)C3CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(SC(C)C)nc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is PSRBGFWHNIEPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6S2.C25H37N5O5S.C25H35N5O5S.C24H36N4O4S2.C23H34N4O5S/c1-35-22-17-20-21(18-23(22)36-12-4-9-29-7-2-3-8-29)27-25(30-10-15-38(33,34)16-11-30)28-24(20)26-19-5-13-37(31,32)14-6-19;1-33-22-17-20-21(18-23(22)35-12-4-9-29-7-2-3-8-29)27-25(30-10-13-34-14-11-30)28-24(20)26-19-5-15-36(31,32)16-6-19;1-34-21-15-19-20(16-22(21)35-12-4-11-30-9-2-3-10-30)27-25(29-24(31)17-5-6-17)28-23(19)26-18-7-13-36(32,33)14-8-18;1-17(2)33-24-26-20-16-22(32-12-6-11-28-9-4-5-10-28)21(31-3)15-19(20)23(27-24)25-18-7-13-34(29,30)14-8-18;1-3-31-23-25-19-16-21(32-12-6-11-27-9-4-5-10-27)20(30-2)15-18(19)22(26-23)24-17-7-13-33(28,29)14-8-17/h17-19H,2-16H2,1H3,(H,26,27,28);17-19H,2-16H2,1H3,(H,26,27,28);15-18H,2-14H2,1H3,(H2,26,27,28,29,31);15-18H,4-14H2,1-3H3,(H,25,26,27);15-17H,3-14H2,1-2H3,(H,24,25,26).

What are the key properties of N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 2592.38 g/mol, XLogP of 13.78, 48 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1,1-dioxothian-4-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]cyclopropanecarboxamide;N-(1,1-dioxothian-4-yl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethoxy-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-propan-2-ylsulfanyl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163880379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).