N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)

C168H190ClFN29O38+ — CID 158463758

About N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) (PubChem CID 158463758) has the molecular formula C168H190ClFN29O38+ and a molecular weight of 3277.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate).

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)
• PubChem CID: 158463758
• Molecular Formula: C168H190ClFN29O38+
• Molecular Weight: 3277.98 g/mol
• Exact Mass: 3275.35
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)
• SMILES: CC.CC.COc1cc(NC(=O)Nc2cccc(C(C)NC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1c[n+](C)co1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cncn1C.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(C)CN1CCOCC1
• InChI: InChI=1S/C24H27N5O5.2C24H26N4O6.C23H26ClFN4O3.3C23H24N4O6.2C2H6/c1-29-15-25-13-21(29)20-7-6-18(11-22(20)32-2)28-23(30)27-17-5-3-4-16(10-17)12-26-24(31)34-19-8-9-33-14-19;1-28-13-22(33-15-28)20-7-6-18(11-21(20)31-2)27-23(29)26-17-5-3-4-16(10-17)12-25-24(30)34-19-8-9-32-14-19;1-15(26-24(30)34-19-8-9-32-13-19)16-4-3-5-17(10-16)27-23(29)28-18-6-7-20(21(11-18)31-2)22-12-25-14-33-22;1-15(12-29-5-7-31-8-6-29)13-32-22-10-17-20(11-21(22)30-2)26-14-27-23(17)28-16-3-4-19(25)18(24)9-16;3*1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18;2*1-2/h3-7,10-11,13,15,19H,8-9,12,14H2,1-2H3,(H,26,31)(H2,27,28,30);3-7,10-11,13,15,19H,8-9,12,14H2,1-2H3,(H2-,25,26,27,29,30);3-7,10-12,14-15,19H,8-9,13H2,1-2H3,(H,26,30)(H2,27,28,29);3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,27,28);3*2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28);2*1-2H3/p+1/t2*19-;15?,19-;;3*18-;;/m000.000../s1
• InChIKey: CCTBDRBTKMXPRE-WRBNDGJISA-O
• XLogP: 30.37
• TPSA: 795.22 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 48
• Rotatable Bonds: 50
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3277.98
LogP ≤ 5	30.37
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) (CID 158463758) is N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate).

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) is CC.CC.COc1cc(NC(=O)Nc2cccc(C(C)NC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1c[n+](C)co1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cncn1C.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(C)CN1CCOCC1.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)?

The InChIKey is CCTBDRBTKMXPRE-WRBNDGJISA-O. The full InChI is InChI=1S/C24H27N5O5.2C24H26N4O6.C23H26ClFN4O3.3C23H24N4O6.2C2H6/c1-29-15-25-13-21(29)20-7-6-18(11-22(20)32-2)28-23(30)27-17-5-3-4-16(10-17)12-26-24(31)34-19-8-9-33-14-19;1-28-13-22(33-15-28)20-7-6-18(11-21(20)31-2)27-23(29)26-17-5-3-4-16(10-17)12-25-24(30)34-19-8-9-32-14-19;1-15(26-24(30)34-19-8-9-32-13-19)16-4-3-5-17(10-16)27-23(29)28-18-6-7-20(21(11-18)31-2)22-12-25-14-33-22;1-15(12-29-5-7-31-8-6-29)13-32-22-10-17-20(11-21(22)30-2)26-14-27-23(17)28-16-3-4-19(25)18(24)9-16;3*1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18;2*1-2/h3-7,10-11,13,15,19H,8-9,12,14H2,1-2H3,(H,26,31)(H2,27,28,30);3-7,10-11,13,15,19H,8-9,12,14H2,1-2H3,(H2-,25,26,27,29,30);3-7,10-12,14-15,19H,8-9,13H2,1-2H3,(H,26,30)(H2,27,28,29);3-4,9-11,14-15H,5-8,12-13H2,1-2H3,(H,26,27,28);3*2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28);2*1-2H3/p+1/t2*19-;15?,19-;;3*18-;;/m000.000../s1.

What are the key properties of N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate)?

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) has a molecular weight of 3277.98 g/mol, XLogP of 30.37, 50 rotatable bonds, 19 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(2-methyl-3-morpholin-4-ylpropoxy)quinazolin-4-amine;ethane;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methylimidazol-4-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(3-methyl-1,3-oxazol-3-ium-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate;[(3S)-oxolan-3-yl] N-[1-[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]ethyl]carbamate;tris([(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate) is sourced from PubChem (CID 158463758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).