2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)

C116H167N23O20S6 — CID 163975920

About 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)

2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine) (PubChem CID 163975920) has the molecular formula C116H167N23O20S6 and a molecular weight of 2396.15 g/mol. Its IUPAC name is 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine).

Molecular Properties

• Compound Name: 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)
• PubChem CID: 163975920
• Molecular Formula: C116H167N23O20S6
• Molecular Weight: 2396.15 g/mol
• Exact Mass: 2394.11
• IUPAC Name: 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)
• SMILES: CCc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(-c3cnc(C)s3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CCCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C26H38N4O4S.C25H33N5O4S2.C23H34N4O4S.2C21H31N5O4S/c1-33-23-17-21-22(18-24(23)34-14-6-13-30-11-4-5-12-30)28-25(19-7-2-3-8-19)29-26(21)27-20-9-15-35(31,32)16-10-20;1-17-26-16-23(35-17)25-28-20-15-22(34-11-5-10-30-8-3-4-9-30)21(33-2)14-19(20)24(29-25)27-18-6-12-36(31,32)13-7-18;1-3-22-25-19-16-21(31-12-6-11-27-9-4-5-10-27)20(30-2)15-18(19)23(26-22)24-17-7-13-32(28,29)14-8-17;2*1-29-18-13-16-17(14-19(18)30-10-4-9-26-7-2-3-8-26)24-21(22)25-20(16)23-15-5-11-31(27,28)12-6-15/h17-20H,2-16H2,1H3,(H,27,28,29);14-16,18H,3-13H2,1-2H3,(H,27,28,29);15-17H,3-14H2,1-2H3,(H,24,25,26);2*13-15H,2-12H2,1H3,(H3,22,23,24,25)
• InChIKey: SUCOSQLNBJZNFS-UHFFFAOYSA-N
• XLogP: 15.28
• TPSA: 533.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 44
• Rotatable Bonds: 43
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2396.15
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)?

The IUPAC name of 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine) (CID 163975920) is 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine).

What is the SMILES notation for 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)?

The canonical SMILES for 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine) is CCc1nc(NC2CCS(=O)(=O)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(-c3cnc(C)s3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CCCC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)?

The InChIKey is SUCOSQLNBJZNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S.C25H33N5O4S2.C23H34N4O4S.2C21H31N5O4S/c1-33-23-17-21-22(18-24(23)34-14-6-13-30-11-4-5-12-30)28-25(19-7-2-3-8-19)29-26(21)27-20-9-15-35(31,32)16-10-20;1-17-26-16-23(35-17)25-28-20-15-22(34-11-5-10-30-8-3-4-9-30)21(33-2)14-19(20)24(29-25)27-18-6-12-36(31,32)13-7-18;1-3-22-25-19-16-21(31-12-6-11-27-9-4-5-10-27)20(30-2)15-18(19)23(26-22)24-17-7-13-32(28,29)14-8-17;2*1-29-18-13-16-17(14-19(18)30-10-4-9-26-7-2-3-8-26)24-21(22)25-20(16)23-15-5-11-31(27,28)12-6-15/h17-20H,2-16H2,1H3,(H,27,28,29);14-16,18H,3-13H2,1-2H3,(H,27,28,29);15-17H,3-14H2,1-2H3,(H,24,25,26);2*13-15H,2-12H2,1H3,(H3,22,23,24,25).

What are the key properties of 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine)?

2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine) has a molecular weight of 2396.15 g/mol, XLogP of 15.28, 43 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-2-ethyl-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;bis(4-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine) is sourced from PubChem (CID 163975920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).