N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol

C127H175F13N28O13 — CID 163498919

About N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol

N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol (PubChem CID 163498919) has the molecular formula C127H175F13N28O13 and a molecular weight of 2548.95 g/mol. Its IUPAC name is N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol.

Molecular Properties

• Compound Name: N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol
• PubChem CID: 163498919
• Molecular Formula: C127H175F13N28O13
• Molecular Weight: 2548.95 g/mol
• Exact Mass: 2547.37
• IUPAC Name: N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol
• SMILES: CC[C@H](Nc1nc(N2CCC(F)(F)CC2)nc2cc(OCCCN3CCCC3)c(OC)cc12)[C@H](O)N(C)C.COc1cc2c(NC(C)O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC(O)C(F)(F)F)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3C=CCC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(Nc3ncnc4c3CCC4)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C28H35F2N7O2.C27H42F2N6O3.C26H35F2N5O2.C23H30F5N5O3.C23H33F2N5O3/c1-38-23-16-20-22(17-24(23)39-15-5-12-36-10-2-3-11-36)33-27(37-13-8-28(29,30)9-14-37)35-26(20)34-25-19-6-4-7-21(19)31-18-32-25;1-5-20(25(36)33(2)3)30-24-19-17-22(37-4)23(38-16-8-13-34-11-6-7-12-34)18-21(19)31-26(32-24)35-14-9-27(28,29)10-15-35;1-34-22-17-20-21(18-23(22)35-16-6-13-32-11-4-5-12-32)30-25(33-14-9-26(27,28)10-15-33)31-24(20)29-19-7-2-3-8-19;1-35-17-13-15-16(14-18(17)36-12-4-9-32-7-2-3-8-32)29-21(33-10-5-22(24,25)6-11-33)31-19(15)30-20(34)23(26,27)28;1-16(31)26-21-17-14-19(32-2)20(33-13-5-10-29-8-3-4-9-29)15-18(17)27-22(28-21)30-11-6-23(24,25)7-12-30/h16-18H,2-15H2,1H3,(H,31,32,33,34,35);17-18,20,25,36H,5-16H2,1-4H3,(H,30,31,32);2,7,17-19H,3-6,8-16H2,1H3,(H,29,30,31);13-14,20,34H,2-12H2,1H3,(H,29,30,31);14-16,31H,3-13H2,1-2H3,(H,26,27,28)/t;20-,25-;;;/m.0.../s1
• InChIKey: CTBBJIJXHPGYCF-SVWNHLEGSA-N
• XLogP: 20.96
• TPSA: 403.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 48
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2548.95
LogP ≤ 5	20.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol?

The IUPAC name of N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol (CID 163498919) is N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol.

What is the SMILES notation for N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol?

The canonical SMILES for N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol is CC[C@H](Nc1nc(N2CCC(F)(F)CC2)nc2cc(OCCCN3CCCC3)c(OC)cc12)[C@H](O)N(C)C.COc1cc2c(NC(C)O)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC(O)C(F)(F)F)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(NC3C=CCC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.COc1cc2c(Nc3ncnc4c3CCC4)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1.

What is the InChIKey of N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol?

The InChIKey is CTBBJIJXHPGYCF-SVWNHLEGSA-N. The full InChI is InChI=1S/C28H35F2N7O2.C27H42F2N6O3.C26H35F2N5O2.C23H30F5N5O3.C23H33F2N5O3/c1-38-23-16-20-22(17-24(23)39-15-5-12-36-10-2-3-11-36)33-27(37-13-8-28(29,30)9-14-37)35-26(20)34-25-19-6-4-7-21(19)31-18-32-25;1-5-20(25(36)33(2)3)30-24-19-17-22(37-4)23(38-16-8-13-34-11-6-7-12-34)18-21(19)31-26(32-24)35-14-9-27(28,29)10-15-35;1-34-22-17-20-21(18-23(22)35-16-6-13-32-11-4-5-12-32)30-25(33-14-9-26(27,28)10-15-33)31-24(20)29-19-7-2-3-8-19;1-35-17-13-15-16(14-18(17)36-12-4-9-32-7-2-3-8-32)29-21(33-10-5-22(24,25)6-11-33)31-19(15)30-20(34)23(26,27)28;1-16(31)26-21-17-14-19(32-2)20(33-13-5-10-29-8-3-4-9-29)15-18(17)27-22(28-21)30-11-6-23(24,25)7-12-30/h16-18H,2-15H2,1H3,(H,31,32,33,34,35);17-18,20,25,36H,5-16H2,1-4H3,(H,30,31,32);2,7,17-19H,3-6,8-16H2,1H3,(H,29,30,31);13-14,20,34H,2-12H2,1H3,(H,29,30,31);14-16,31H,3-13H2,1-2H3,(H,26,27,28)/t;20-,25-;;;/m.0.../s1.

What are the key properties of N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol?

N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol has a molecular weight of 2548.95 g/mol, XLogP of 20.96, 48 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopent-2-en-1-yl-2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;(1S,2S)-2-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1-(dimethylamino)butan-1-ol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]ethanol;1-[[2-(4,4-difluoropiperidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-2,2,2-trifluoroethanol is sourced from PubChem (CID 163498919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).