2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C125H166F2N26O14S4 — CID 163652792

About 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163652792) has the molecular formula C125H166F2N26O14S4 and a molecular weight of 2423.13 g/mol. Its IUPAC name is 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• PubChem CID: 163652792
• Molecular Formula: C125H166F2N26O14S4
• Molecular Weight: 2423.13 g/mol
• Exact Mass: 2421.19
• IUPAC Name: 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCOCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N(C)C)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCCNCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCN(C)CC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C26H33F2N5O2.2C26H36N6O3S.C24H30N4O3S.C23H31N5O3S/c1-34-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-35-16-7-20;1-30-12-14-32(15-13-30)26-28-23-18-20(6-5-11-31-9-3-4-10-31)24(35-2)19-22(23)25(29-26)27-21-7-16-36(33,34)17-8-21;1-35-24-19-22-23(18-20(24)6-4-13-31-11-2-3-12-31)29-26(32-14-5-9-27-10-15-32)30-25(22)28-21-7-16-36(33,34)17-8-21;1-31-22-16-20-21(15-18(22)5-4-12-28-10-2-3-11-28)26-23(17-6-7-17)27-24(20)25-19-8-13-32(29,30)14-9-19;1-27(2)23-25-20-15-17(7-6-12-28-10-4-5-11-28)21(31-3)16-19(20)22(26-23)24-18-8-13-32(29,30)14-9-18/h17-18,20H,2-3,6-16H2,1H3,(H,29,30,31);18-19,21H,3-4,7-17H2,1-2H3,(H,27,28,29);18-19,21,27H,2-3,5,7-17H2,1H3,(H,28,29,30);15-17,19H,2-3,6-14H2,1H3,(H,25,26,27);15-16,18H,4-5,8-14H2,1-3H3,(H,24,25,26)
• InChIKey: INQUYAPRPITLER-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 425.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 25
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2423.13
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The IUPAC name of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163652792) is 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

What is the SMILES notation for 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The canonical SMILES for 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCOCC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(C3CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N(C)C)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCCNCC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCN(C)CC3)nc2cc1C#CCN1CCCC1.

What is the InChIKey of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The InChIKey is INQUYAPRPITLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O2.2C26H36N6O3S.C24H30N4O3S.C23H31N5O3S/c1-34-23-18-21-22(17-19(23)5-4-12-32-10-2-3-11-32)30-25(33-13-8-26(27,28)9-14-33)31-24(21)29-20-6-15-35-16-7-20;1-30-12-14-32(15-13-30)26-28-23-18-20(6-5-11-31-9-3-4-10-31)24(35-2)19-22(23)25(29-26)27-21-7-16-36(33,34)17-8-21;1-35-24-19-22-23(18-20(24)6-4-13-31-11-2-3-12-31)29-26(32-14-5-9-27-10-15-32)30-25(22)28-21-7-16-36(33,34)17-8-21;1-31-22-16-20-21(15-18(22)5-4-12-28-10-2-3-11-28)26-23(17-6-7-17)27-24(20)25-19-8-13-32(29,30)14-9-19;1-27(2)23-25-20-15-17(7-6-12-28-10-4-5-11-28)21(31-3)16-19(20)22(26-23)24-18-8-13-32(29,30)14-9-18/h17-18,20H,2-3,6-16H2,1H3,(H,29,30,31);18-19,21H,3-4,7-17H2,1-2H3,(H,27,28,29);18-19,21,27H,2-3,5,7-17H2,1H3,(H,28,29,30);15-17,19H,2-3,6-14H2,1H3,(H,25,26,27);15-16,18H,4-5,8-14H2,1-3H3,(H,24,25,26).

What are the key properties of 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 2423.13 g/mol, XLogP of 12.71, 25 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(1,4-diazepan-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N,2-N-dimethyl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazoline-2,4-diamine;N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163652792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).