N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol

C113H156F10N22O11 — CID 163437670

About N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol

N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol (PubChem CID 163437670) has the molecular formula C113H156F10N22O11 and a molecular weight of 2188.61 g/mol. Its IUPAC name is N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol.

Molecular Properties

• Compound Name: N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol
• PubChem CID: 163437670
• Molecular Formula: C113H156F10N22O11
• Molecular Weight: 2188.61 g/mol
• Exact Mass: 2187.22
• IUPAC Name: N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol
• SMILES: COc1cc2c(NC[C@@]3(C)CC3(F)F)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C)N[C@@H]3COC[C@H]3O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@]3(CCC(C)C)CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(Nc3c[nH]c4ccccc34)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C31H47F2N5O3.C29H34F2N6O2.C27H40F2N6O4.C26H35F4N5O2/c1-23(2)8-10-30(9-6-18-40-22-30)36-28-24-20-26(39-3)27(41-19-7-15-37-13-4-5-14-37)21-25(24)34-29(35-28)38-16-11-31(32,33)12-17-38;1-38-25-17-21-23(18-26(25)39-16-6-13-36-11-4-5-12-36)34-28(37-14-9-29(30,31)10-15-37)35-27(21)33-24-19-32-22-8-3-2-7-20(22)24;1-18(30-21-16-38-17-22(21)36)31-25-19-14-23(37-2)24(39-13-5-10-34-8-3-4-9-34)15-20(19)32-26(33-25)35-11-6-27(28,29)7-12-35;1-24(16-26(24,29)30)17-31-22-18-14-20(36-2)21(37-13-5-10-34-8-3-4-9-34)15-19(18)32-23(33-22)35-11-6-25(27,28)7-12-35/h20-21,23H,4-19,22H2,1-3H3,(H,34,35,36);2-3,7-8,17-19,32H,4-6,9-16H2,1H3,(H,33,34,35);14-15,18,21-22,30,36H,3-13,16-17H2,1-2H3,(H,31,32,33);14-15H,3-13,16-17H2,1-2H3,(H,31,32,33)/t30-;;18-,21-,22-;24-/m0.11/s1
• InChIKey: AVWBKRANFKJTJA-AVICZRDPSA-N
• XLogP: 20.14
• TPSA: 317.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 42
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.61
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol?

The IUPAC name of N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol (CID 163437670) is N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol.

What is the SMILES notation for N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol?

The canonical SMILES for N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol is COc1cc2c(NC[C@@]3(C)CC3(F)F)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C)N[C@@H]3COC[C@H]3O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@]3(CCC(C)C)CCCOC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(Nc3c[nH]c4ccccc34)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol?

The InChIKey is AVWBKRANFKJTJA-AVICZRDPSA-N. The full InChI is InChI=1S/C31H47F2N5O3.C29H34F2N6O2.C27H40F2N6O4.C26H35F4N5O2/c1-23(2)8-10-30(9-6-18-40-22-30)36-28-24-20-26(39-3)27(41-19-7-15-37-13-4-5-14-37)21-25(24)34-29(35-28)38-16-11-31(32,33)12-17-38;1-38-25-17-21-23(18-26(25)39-16-6-13-36-11-4-5-12-36)34-28(37-14-9-29(30,31)10-15-37)35-27(21)33-24-19-32-22-8-3-2-7-20(22)24;1-18(30-21-16-38-17-22(21)36)31-25-19-14-23(37-2)24(39-13-5-10-34-8-3-4-9-34)15-20(19)32-26(33-25)35-11-6-27(28,29)7-12-35;1-24(16-26(24,29)30)17-31-22-18-14-20(36-2)21(37-13-5-10-34-8-3-4-9-34)15-19(18)32-23(33-22)35-11-6-25(27,28)7-12-35/h20-21,23H,4-19,22H2,1-3H3,(H,34,35,36);2-3,7-8,17-19,32H,4-6,9-16H2,1H3,(H,33,34,35);14-15,18,21-22,30,36H,3-13,16-17H2,1-2H3,(H,31,32,33);14-15H,3-13,16-17H2,1-2H3,(H,31,32,33)/t30-;;18-,21-,22-;24-/m0.11/s1.

What are the key properties of N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol?

N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol has a molecular weight of 2188.61 g/mol, XLogP of 20.14, 42 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methyl]-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(1H-indol-3-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-[(3R)-3-(3-methylbutyl)oxan-3-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(3S,4R)-4-[[(1R)-1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethyl]amino]oxolan-3-ol is sourced from PubChem (CID 163437670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).