2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C128H181F10N25O16S — CID 163415938

About 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163415938) has the molecular formula C128H181F10N25O16S and a molecular weight of 2548.06 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 163415938
• Molecular Formula: C128H181F10N25O16S
• Molecular Weight: 2548.06 g/mol
• Exact Mass: 2546.37
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3COC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@@H]3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H]3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C26H37F2N5O4S.3C26H37F2N5O3.C24H33F2N5O3/c1-36-22-16-20-21(17-23(22)37-14-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-15-38(34,35)18-19;3*1-34-22-16-20-21(17-23(22)36-15-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-14-35-18-19;1-32-20-13-18-19(14-21(20)34-12-4-9-30-7-2-3-8-30)28-23(29-22(18)27-17-15-33-16-17)31-10-5-24(25,26)6-11-31/h16-17,19H,2-15,18H2,1H3,(H,29,30,31);3*16-17,19H,2-15,18H2,1H3,(H,29,30,31);13-14,17H,2-12,15-16H2,1H3,(H,27,28,29)/t;2*19-;;/m.10../s1
• InChIKey: AEJQYNVPNTVOJW-CLBIFUNDSA-N
• XLogP: 20.27
• TPSA: 384.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 45
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2548.06
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163415938) is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCCS(=O)(=O)C3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3COC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@@H]3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H]3CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is AEJQYNVPNTVOJW-CLBIFUNDSA-N. The full InChI is InChI=1S/C26H37F2N5O4S.3C26H37F2N5O3.C24H33F2N5O3/c1-36-22-16-20-21(17-23(22)37-14-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-15-38(34,35)18-19;3*1-34-22-16-20-21(17-23(22)36-15-5-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-6-4-14-35-18-19;1-32-20-13-18-19(14-21(20)34-12-4-9-30-7-2-3-8-30)28-23(29-22(18)27-17-15-33-16-17)31-10-5-24(25,26)6-11-31/h16-17,19H,2-15,18H2,1H3,(H,29,30,31);3*16-17,19H,2-15,18H2,1H3,(H,29,30,31);13-14,17H,2-12,15-16H2,1H3,(H,27,28,29)/t;2*19-;;/m.10../s1.

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 2548.06 g/mol, XLogP of 20.27, 45 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3S)-oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(oxetan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163415938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).