2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

C53H77F3N10O7S — CID 163821224

About 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 163821224) has the molecular formula C53H77F3N10O7S and a molecular weight of 1055.32 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• PubChem CID: 163821224
• Molecular Formula: C53H77F3N10O7S
• Molecular Weight: 1055.32 g/mol
• Exact Mass: 1054.56
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
• SMILES: COc1cc2c(NC3CCOCC3)nc(N3CCC(C)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C27H40FN5O3.C26H37F2N5O4S/c1-27(28)8-13-33(14-9-27)26-30-22-19-24(36-15-5-12-32-10-3-4-11-32)23(34-2)18-21(22)25(31-26)29-20-6-16-35-17-7-20;1-36-22-17-20-21(18-23(22)37-14-4-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-5-15-38(34,35)16-6-19/h18-20H,3-17H2,1-2H3,(H,29,30,31);17-19H,2-16H2,1H3,(H,29,30,31)
• InChIKey: NVOJENMFWLRDIW-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 168.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.32
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine (CID 163821224) is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-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-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCOCC3)nc(N3CCC(C)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine?

The InChIKey is NVOJENMFWLRDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40FN5O3.C26H37F2N5O4S/c1-27(28)8-13-33(14-9-27)26-30-22-19-24(36-15-5-12-32-10-3-4-11-32)23(34-2)18-21(22)25(31-26)29-20-6-16-35-17-7-20;1-36-22-17-20-21(18-23(22)37-14-4-11-32-9-2-3-10-32)30-25(33-12-7-26(27,28)8-13-33)31-24(20)29-19-5-15-38(34,35)16-6-19/h18-20H,3-17H2,1-2H3,(H,29,30,31);17-19H,2-16H2,1H3,(H,29,30,31).

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

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 1055.32 g/mol, XLogP of 8.15, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4-fluoro-4-methylpiperidin-1-yl)-6-methoxy-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 163821224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).