2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

C122H152F10N26O12S3 — CID 163420763

About 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (PubChem CID 163420763) has the molecular formula C122H152F10N26O12S3 and a molecular weight of 2460.91 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• PubChem CID: 163420763
• Molecular Formula: C122H152F10N26O12S3
• Molecular Weight: 2460.91 g/mol
• Exact Mass: 2459.11
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCCN3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCCS3(=O)=O)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCOC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)C3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NS(C)(=O)=O)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1
• InChI: InChI=1S/C25H32F2N6O.2C25H31F2N5O3S.C25H31F2N5O2.C22H27F2N5O3S/c1-34-21-17-19-20(16-18(21)6-5-13-32-11-2-3-12-32)29-24(33-14-8-25(26,27)9-15-33)31-23(19)30-22-7-4-10-28-22;1-35-21-17-19-20(16-18(21)6-4-12-31-10-2-3-11-31)28-24(32-13-8-25(26,27)9-14-32)30-23(19)29-22-7-5-15-36(22,33)34;1-35-22-16-20-21(15-18(22)5-4-11-31-9-2-3-10-31)29-24(32-12-7-25(26,27)8-13-32)30-23(20)28-19-6-14-36(33,34)17-19;1-33-22-16-20-21(15-18(22)5-4-11-31-9-2-3-10-31)29-24(32-12-7-25(26,27)8-13-32)30-23(20)28-19-6-14-34-17-19;1-32-19-15-17-18(14-16(19)6-5-11-28-9-3-4-10-28)25-21(26-20(17)27-33(2,30)31)29-12-7-22(23,24)8-13-29/h16-17,22,28H,2-4,7-15H2,1H3,(H,29,30,31);16-17,22H,2-3,5,7-15H2,1H3,(H,28,29,30);15-16,19H,2-3,6-14,17H2,1H3,(H,28,29,30);15-16,19H,2-3,6-14,17H2,1H3,(H,28,29,30);14-15H,3-4,7-13H2,1-2H3,(H,25,26,27)
• InChIKey: AIFXPQSCZQEIRC-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 391.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2460.91
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine (CID 163420763) is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is COc1cc2c(NC3CCCN3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCCS3(=O)=O)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCOC3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)C3)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.COc1cc2c(NS(C)(=O)=O)nc(N3CCC(F)(F)CC3)nc2cc1C#CCN1CCCC1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

The InChIKey is AIFXPQSCZQEIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N6O.2C25H31F2N5O3S.C25H31F2N5O2.C22H27F2N5O3S/c1-34-21-17-19-20(16-18(21)6-5-13-32-11-2-3-12-32)29-24(33-14-8-25(26,27)9-15-33)31-23(19)30-22-7-4-10-28-22;1-35-21-17-19-20(16-18(21)6-4-12-31-10-2-3-11-31)28-24(32-13-8-25(26,27)9-14-32)30-23(19)29-22-7-5-15-36(22,33)34;1-35-22-16-20-21(15-18(22)5-4-11-31-9-2-3-10-31)29-24(32-12-7-25(26,27)8-13-32)30-23(20)28-19-6-14-36(33,34)17-19;1-33-22-16-20-21(15-18(22)5-4-11-31-9-2-3-10-31)29-24(32-12-7-25(26,27)8-13-32)30-23(20)28-19-6-14-34-17-19;1-32-19-15-17-18(14-16(19)6-5-11-28-9-3-4-10-28)25-21(26-20(17)27-33(2,30)31)29-12-7-22(23,24)8-13-29/h16-17,22,28H,2-4,7-15H2,1H3,(H,29,30,31);16-17,22H,2-3,5,7-15H2,1H3,(H,28,29,30);15-16,19H,2-3,6-14,17H2,1H3,(H,28,29,30);15-16,19H,2-3,6-14,17H2,1H3,(H,28,29,30);14-15H,3-4,7-13H2,1-2H3,(H,25,26,27).

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine?

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine has a molecular weight of 2460.91 g/mol, XLogP of 15.85, 25 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-2-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxolan-3-yl)-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine;N-[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-yl]methanesulfonamide;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyrrolidin-2-yl-7-(3-pyrrolidin-1-ylprop-1-ynyl)quinazolin-4-amine is sourced from PubChem (CID 163420763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).