N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

C117H116ClFN18O7 — CID 162115976

About N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile

N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (PubChem CID 162115976) has the molecular formula C117H116ClFN18O7 and a molecular weight of 1940.78 g/mol. Its IUPAC name is N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

Molecular Properties

• Compound Name: N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
• PubChem CID: 162115976
• Molecular Formula: C117H116ClFN18O7
• Molecular Weight: 1940.78 g/mol
• Exact Mass: 1938.89
• IUPAC Name: N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C#Cc1cnc2ccccc2c1NC(C)(C)C.CC(C)(C)Nc1ncnc2ccccc12.CC(C)(C)c1ccnc2ccccc12.CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
• InChI: InChI=1S/C30H23N5O.C25H24ClFN4O2.C22H23N3O4.C15H16N2.C13H15N.C12H15N3/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36;1-4-33-24-13-23-20(11-16(24)10-19(32)6-5-9-31(2)3)25(17(14-28)15-29-23)30-18-7-8-22(27)21(26)12-18;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-5-11-10-16-13-9-7-6-8-12(13)14(11)17-15(2,3)4;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)15-11-9-6-4-5-7-10(9)13-8-14-11/h4-17H,1-3H3;5-8,11-13,15H,4,9-10H2,1-3H3,(H,29,30);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1,6-10H,2-4H3,(H,16,17);4-9H,1-3H3;4-8H,1-3H3,(H,13,14,15)/b;6-5+
• InChIKey: ZGTPNLSECALPAX-SJJGXFTNSA-N
• XLogP: 24.37
• TPSA: 305.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1940.78
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The IUPAC name of N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile (CID 162115976) is N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile.

What is the SMILES notation for N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The canonical SMILES for N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C#Cc1cnc2ccccc2c1NC(C)(C)C.CC(C)(C)Nc1ncnc2ccccc12.CC(C)(C)c1ccnc2ccccc12.CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)/C=C/CN(C)C.Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21.

What is the InChIKey of N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

The InChIKey is ZGTPNLSECALPAX-SJJGXFTNSA-N. The full InChI is InChI=1S/C30H23N5O.C25H24ClFN4O2.C22H23N3O4.C15H16N2.C13H15N.C12H15N3/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36;1-4-33-24-13-23-20(11-16(24)10-19(32)6-5-9-31(2)3)25(17(14-28)15-29-23)30-18-7-8-22(27)21(26)12-18;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-5-11-10-16-13-9-7-6-8-12(13)14(11)17-15(2,3)4;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-12(2,3)15-11-9-6-4-5-7-10(9)13-8-14-11/h4-17H,1-3H3;5-8,11-13,15H,4,9-10H2,1-3H3,(H,29,30);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);1,6-10H,2-4H3,(H,16,17);4-9H,1-3H3;4-8H,1-3H3,(H,13,14,15)/b;6-5+;;;;.

What are the key properties of N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile?

N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile has a molecular weight of 1940.78 g/mol, XLogP of 24.37, 24 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-ethynylquinolin-4-amine;N-tert-butylquinazolin-4-amine;4-tert-butylquinoline;4-(3-chloro-4-fluoroanilino)-6-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-7-ethoxyquinoline-3-carbonitrile;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;2-methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile is sourced from PubChem (CID 162115976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).