2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol

C113H169F8N21O12 — CID 163585687

About 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol (PubChem CID 163585687) has the molecular formula C113H169F8N21O12 and a molecular weight of 2165.71 g/mol. Its IUPAC name is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol
• PubChem CID: 163585687
• Molecular Formula: C113H169F8N21O12
• Molecular Weight: 2165.71 g/mol
• Exact Mass: 2164.31
• IUPAC Name: 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol
• SMILES: COc1cc2c(NC(C)CC3CCC(O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCC3C[C@H](CO)OC[C@H]3C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCN3CCCCC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C)CCCCO)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C30H45F2N5O3.C29H43F2N5O4.C27H40F2N6O2.C27H41F2N5O3/c1-21(18-22-6-8-23(38)9-7-22)33-28-24-19-26(39-2)27(40-17-5-14-36-12-3-4-13-36)20-25(24)34-29(35-28)37-15-10-30(31,32)11-16-37;1-20-19-40-22(18-37)14-21(20)17-32-27-23-15-25(38-2)26(39-13-5-10-35-8-3-4-9-35)16-24(23)33-28(34-27)36-11-6-29(30,31)7-12-36;1-36-23-18-21-22(19-24(23)37-17-7-14-33-10-5-6-11-33)31-26(35-15-8-27(28,29)9-16-35)32-25(21)30-20-34-12-3-2-4-13-34;1-20(8-3-6-16-35)30-25-21-18-23(36-2)24(37-17-7-13-33-11-4-5-12-33)19-22(21)31-26(32-25)34-14-9-27(28,29)10-15-34/h19-23,38H,3-18H2,1-2H3,(H,33,34,35);15-16,20-22,37H,3-14,17-19H2,1-2H3,(H,32,33,34);18-19H,2-17,20H2,1H3,(H,30,31,32);18-20,35H,3-17H2,1-2H3,(H,30,31,32)/t;20-,21?,22-;;20-/m.1.1/s1
• InChIKey: GLGRYYYEQIIBGG-LWKSIOAVSA-N
• XLogP: 18.96
• TPSA: 324.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2165.71
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?

The IUPAC name of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol (CID 163585687) is 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol.

What is the SMILES notation for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?

The canonical SMILES for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol is COc1cc2c(NC(C)CC3CCC(O)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCC3C[C@H](CO)OC[C@H]3C)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NCN3CCCCC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(N[C@H](C)CCCCO)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?

The InChIKey is GLGRYYYEQIIBGG-LWKSIOAVSA-N. The full InChI is InChI=1S/C30H45F2N5O3.C29H43F2N5O4.C27H40F2N6O2.C27H41F2N5O3/c1-21(18-22-6-8-23(38)9-7-22)33-28-24-19-26(39-2)27(40-17-5-14-36-12-3-4-13-36)20-25(24)34-29(35-28)37-15-10-30(31,32)11-16-37;1-20-19-40-22(18-37)14-21(20)17-32-27-23-15-25(38-2)26(39-13-5-10-35-8-3-4-9-35)16-24(23)33-28(34-27)36-11-6-29(30,31)7-12-36;1-36-23-18-21-22(19-24(23)37-17-7-14-33-10-5-6-11-33)31-26(35-15-8-27(28,29)9-16-35)32-25(21)30-20-34-12-3-2-4-13-34;1-20(8-3-6-16-35)30-25-21-18-23(36-2)24(37-17-7-13-33-11-4-5-12-33)19-22(21)31-26(32-25)34-14-9-27(28,29)10-15-34/h19-23,38H,3-18H2,1-2H3,(H,33,34,35);15-16,20-22,37H,3-14,17-19H2,1-2H3,(H,32,33,34);18-19H,2-17,20H2,1H3,(H,30,31,32);18-20,35H,3-17H2,1-2H3,(H,30,31,32)/t;20-,21?,22-;;20-/m.1.1/s1.

What are the key properties of 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol?

2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol has a molecular weight of 2165.71 g/mol, XLogP of 18.96, 45 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoropiperidin-1-yl)-6-methoxy-N-(piperidin-1-ylmethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(5R)-5-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]hexan-1-ol;[(2R,5S)-4-[[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]methyl]-5-methyloxan-2-yl]methanol;4-[2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]propyl]cyclohexan-1-ol is sourced from PubChem (CID 163585687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).