4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C98H130N20O17S5 — CID 163939093

About 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163939093) has the molecular formula C98H130N20O17S5 and a molecular weight of 2020.58 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 163939093
• Molecular Formula: C98H130N20O17S5
• Molecular Weight: 2020.58 g/mol
• Exact Mass: 2018.85
• IUPAC Name: 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCCS(=O)(=O)C3)nc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(-c3cnc(C)o3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(-c3cnc(C)s3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(C#N)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C26H35N5O4S.C25H33N5O5S.C25H33N5O4S2.C22H29N5O4S/c1-18-8-9-21(27-18)26-29-22-16-24(35-13-6-12-31-10-3-4-11-31)23(34-2)15-20(22)25(30-26)28-19-7-5-14-36(32,33)17-19;2*1-17-26-15-23(35-17)25-28-20-14-22(34-11-6-10-30-8-3-4-9-30)21(33-2)13-19(20)24(29-25)27-18-7-5-12-36(31,32)16-18;1-30-19-12-17-18(13-20(19)31-10-5-9-27-7-2-3-8-27)25-21(14-23)26-22(17)24-16-6-4-11-32(28,29)15-16/h8-9,15-16,19,27H,3-7,10-14,17H2,1-2H3,(H,28,29,30);2*13-15,18H,3-12,16H2,1-2H3,(H,27,28,29);12-13,16H,2-11,15H2,1H3,(H,24,25,26)
• InChIKey: RPKMOZDQRATRIW-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 453.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 35
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.58
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163939093) is 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCCS(=O)(=O)C3)nc(-c3ccc(C)[nH]3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(-c3cnc(C)o3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(-c3cnc(C)s3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(C#N)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is RPKMOZDQRATRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O4S.C25H33N5O5S.C25H33N5O4S2.C22H29N5O4S/c1-18-8-9-21(27-18)26-29-22-16-24(35-13-6-12-31-10-3-4-11-31)23(34-2)15-20(22)25(30-26)28-19-7-5-14-36(32,33)17-19;2*1-17-26-15-23(35-17)25-28-20-14-22(34-11-6-10-30-8-3-4-9-30)21(33-2)13-19(20)24(29-25)27-18-7-5-12-36(31,32)16-18;1-30-19-12-17-18(13-20(19)31-10-5-9-27-7-2-3-8-27)25-21(14-23)26-22(17)24-16-6-4-11-32(28,29)15-16/h8-9,15-16,19,27H,3-7,10-14,17H2,1-2H3,(H,28,29,30);2*13-15,18H,3-12,16H2,1-2H3,(H,27,28,29);12-13,16H,2-11,15H2,1H3,(H,24,25,26).

What are the key properties of 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 2020.58 g/mol, XLogP of 13.54, 35 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,1-dioxothian-3-yl)amino]-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-oxazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(5-methyl-1H-pyrrol-2-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;N-(1,1-dioxothian-3-yl)-6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163939093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).