2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C102H136N20O13S4 — CID 163855178

About 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163855178) has the molecular formula C102H136N20O13S4 and a molecular weight of 1978.60 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• PubChem CID: 163855178
• Molecular Formula: C102H136N20O13S4
• Molecular Weight: 1978.60 g/mol
• Exact Mass: 1976.95
• IUPAC Name: 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCOCC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C27H38N6O3S.C26H34N4O3S.C25H33N5O4S.C24H31N5O3S/c1-31-10-6-14-33(16-15-31)27-29-24-19-21(7-5-13-32-11-3-4-12-32)25(36-2)20-23(24)26(30-27)28-22-8-17-37(34,35)18-9-22;1-33-24-18-22-23(17-20(24)9-6-14-30-12-4-5-13-30)28-25(19-7-2-3-8-19)29-26(22)27-21-10-15-34(31,32)16-11-21;1-33-23-18-21-22(17-19(23)5-4-10-29-8-2-3-9-29)27-25(30-11-13-34-14-12-30)28-24(21)26-20-6-15-35(31,32)16-7-20;1-32-22-17-20-21(16-18(22)6-4-11-28-9-2-3-10-28)26-24(29-12-5-13-29)27-23(20)25-19-7-14-33(30,31)15-8-19/h19-20,22H,3-4,6,8-18H2,1-2H3,(H,28,29,30);17-19,21H,2-5,7-8,10-16H2,1H3,(H,27,28,29);17-18,20H,2-3,6-16H2,1H3,(H,26,27,28);16-17,19H,2-3,5,7-15H2,1H3,(H,25,26,27)
• InChIKey: OXRNADVYJZZBTP-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 359.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1978.60
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The IUPAC name of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163855178) is 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

What is the SMILES notation for 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The canonical SMILES for 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CCCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCOCC3)nc2cc1C#CCN1CCCC1.

What is the InChIKey of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The InChIKey is OXRNADVYJZZBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O3S.C26H34N4O3S.C25H33N5O4S.C24H31N5O3S/c1-31-10-6-14-33(16-15-31)27-29-24-19-21(7-5-13-32-11-3-4-12-32)25(36-2)20-23(24)26(30-27)28-22-8-17-37(34,35)18-9-22;1-33-24-18-22-23(17-20(24)9-6-14-30-12-4-5-13-30)28-25(19-7-2-3-8-19)29-26(22)27-21-10-15-34(31,32)16-11-21;1-33-23-18-21-22(17-19(23)5-4-10-29-8-2-3-9-29)27-25(30-11-13-34-14-12-30)28-24(21)26-20-6-15-35(31,32)16-7-20;1-32-22-17-20-21(16-18(22)6-4-11-28-9-2-3-10-28)26-24(29-12-5-13-29)27-23(20)25-19-7-14-33(30,31)15-8-19/h19-20,22H,3-4,6,8-18H2,1-2H3,(H,28,29,30);17-19,21H,2-5,7-8,10-16H2,1H3,(H,27,28,29);17-18,20H,2-3,6-16H2,1H3,(H,26,27,28);16-17,19H,2-3,5,7-15H2,1H3,(H,25,26,27).

What are the key properties of 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 1978.60 g/mol, XLogP of 10.15, 20 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-cyclopentyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-morpholin-4-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163855178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).