2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid

C131H176F10N28O15S — CID 163915451

About 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid (PubChem CID 163915451) has the molecular formula C131H176F10N28O15S and a molecular weight of 2605.08 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid
• PubChem CID: 163915451
• Molecular Formula: C131H176F10N28O15S
• Molecular Weight: 2605.08 g/mol
• Exact Mass: 2603.34
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid
• SMILES: COc1cc2c(NC3CCN(CC(=O)O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCc1ccccc1.COc1cc2c(NCC(N)=O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(Nc3ccncc3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C28H40F2N6O4.C28H34F2N4O4S.C26H38F2N6O2.C26H32F2N6O2.C23H32F2N6O3/c1-39-23-17-21-22(18-24(23)40-16-4-11-34-9-2-3-10-34)32-27(36-14-7-28(29,30)8-15-36)33-26(21)31-20-5-12-35(13-6-20)19-25(37)38;1-37-24-18-22-23(19-25(24)38-15-5-8-20-6-3-2-4-7-20)32-27(34-13-11-28(29,30)12-14-34)33-26(22)31-21-9-16-39(35,36)17-10-21;2*1-35-22-17-20-21(18-23(22)36-16-4-13-33-11-2-3-12-33)31-25(34-14-7-26(27,28)8-15-34)32-24(20)30-19-5-9-29-10-6-19;1-33-18-13-16-17(14-19(18)34-12-4-9-30-7-2-3-8-30)28-22(29-21(16)27-15-20(26)32)31-10-5-23(24,25)6-11-31/h17-18,20H,2-16,19H2,1H3,(H,37,38)(H,31,32,33);2-4,6-7,18-19,21H,5,8-17H2,1H3,(H,31,32,33);17-19,29H,2-16H2,1H3,(H,30,31,32);5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3,(H,29,30,31,32);13-14H,2-12,15H2,1H3,(H2,26,32)(H,27,28,29)
• InChIKey: QVVVCHQVDKEEQB-UHFFFAOYSA-N
• XLogP: 19.99
• TPSA: 453.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 48
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2605.08
LogP ≤ 5	19.99
H-Bond Donors ≤ 5	8
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-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid (CID 163915451) is 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid is COc1cc2c(NC3CCN(CC(=O)O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCNCC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3CCS(=O)(=O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCc1ccccc1.COc1cc2c(NCC(N)=O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(Nc3ccncc3)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-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid?

The InChIKey is QVVVCHQVDKEEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2N6O4.C28H34F2N4O4S.C26H38F2N6O2.C26H32F2N6O2.C23H32F2N6O3/c1-39-23-17-21-22(18-24(23)40-16-4-11-34-9-2-3-10-34)32-27(36-14-7-28(29,30)8-15-36)33-26(21)31-20-5-12-35(13-6-20)19-25(37)38;1-37-24-18-22-23(19-25(24)38-15-5-8-20-6-3-2-4-7-20)32-27(34-13-11-28(29,30)12-14-34)33-26(22)31-21-9-16-39(35,36)17-10-21;2*1-35-22-17-20-21(18-23(22)36-16-4-13-33-11-2-3-12-33)31-25(34-14-7-26(27,28)8-15-34)32-24(20)30-19-5-9-29-10-6-19;1-33-18-13-16-17(14-19(18)34-12-4-9-30-7-2-3-8-30)28-22(29-21(16)27-15-20(26)32)31-10-5-23(24,25)6-11-31/h17-18,20H,2-16,19H2,1H3,(H,37,38)(H,31,32,33);2-4,6-7,18-19,21H,5,8-17H2,1H3,(H,31,32,33);17-19,29H,2-16H2,1H3,(H,30,31,32);5-6,9-10,17-18H,2-4,7-8,11-16H2,1H3,(H,29,30,31,32);13-14H,2-12,15H2,1H3,(H2,26,32)(H,27,28,29).

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid?

2-(4,4-difluoropiperidin-1-yl)-N-(1,1-dioxothian-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid has a molecular weight of 2605.08 g/mol, XLogP of 19.99, 48 rotatable bonds, 8 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-4-yl)-6-methoxy-7-(3-phenylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-piperidin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-pyridin-4-yl-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]acetamide;2-[4-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]piperidin-1-yl]acetic acid is sourced from PubChem (CID 163915451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).