4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine

C138H149ClFN19O14 — CID 161342430

About 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine

4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 161342430) has the molecular formula C138H149ClFN19O14 and a molecular weight of 2352.28 g/mol. Its IUPAC name is 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

• Compound Name: 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
• PubChem CID: 161342430
• Molecular Formula: C138H149ClFN19O14
• Molecular Weight: 2352.28 g/mol
• Exact Mass: 2350.12
• IUPAC Name: 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCC)c(OCCOC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CC.CC.CC.CC.CC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Fc1ccc(Nc2nnc(Cc3ccccc3)c3ccccc23)cc1Cl.c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
• InChI: InChI=1S/C23H25N3O4.C22H23N3O4.2C22H23N3O3.C21H15ClFN3.C20H16N4.4C2H6/c1-4-6-17-7-5-8-18(13-17)26-23-19-14-21(29-11-9-27-2)22(30-12-10-28-3)15-20(19)24-16-25-23;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;1-4-9-27-21-14-19-18(13-20(21)28-11-10-26-3)22(24-15-23-19)25-17-8-6-7-16(5-2)12-17;1-4-9-27-20-13-18-19(14-21(20)28-11-10-26-3)23-15-24-22(18)25-17-8-6-7-16(5-2)12-17;22-18-13-15(10-11-19(18)23)24-21-17-9-5-4-8-16(17)20(25-26-21)12-14-6-2-1-3-7-14;1-2-6-16(7-3-1)22-20-18-9-5-4-8-17(18)19(23-24-20)14-15-10-12-21-13-11-15;4*1-2/h5,7-8,13-16H,9-12H2,1-3H3,(H,24,25,26);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);2*2,6-8,12-15H,4,9-11H2,1,3H3,(H,23,24,25);1-11,13H,12H2,(H,24,26);1-13H,14H2,(H,22,24);4*1-2H3
• InChIKey: VMVSOMOZVFVRQD-UHFFFAOYSA-N
• XLogP: 29.76
• TPSA: 368.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 46
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2352.28
LogP ≤ 5	29.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?

The IUPAC name of 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 161342430) is 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

What is the SMILES notation for 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?

The canonical SMILES for 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine is C#Cc1cccc(Nc2ncnc3cc(OCCC)c(OCCOC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCC)cc23)c1.C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CC.CC.CC.CC.CC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.Fc1ccc(Nc2nnc(Cc3ccccc3)c3ccccc23)cc1Cl.c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.

What is the InChIKey of 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?

The InChIKey is VMVSOMOZVFVRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.C22H23N3O4.2C22H23N3O3.C21H15ClFN3.C20H16N4.4C2H6/c1-4-6-17-7-5-8-18(13-17)26-23-19-14-21(29-11-9-27-2)22(30-12-10-28-3)15-20(19)24-16-25-23;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;1-4-9-27-21-14-19-18(13-20(21)28-11-10-26-3)22(24-15-23-19)25-17-8-6-7-16(5-2)12-17;1-4-9-27-20-13-18-19(14-21(20)28-11-10-26-3)23-15-24-22(18)25-17-8-6-7-16(5-2)12-17;22-18-13-15(10-11-19(18)23)24-21-17-9-5-4-8-16(17)20(25-26-21)12-14-6-2-1-3-7-14;1-2-6-16(7-3-1)22-20-18-9-5-4-8-17(18)19(23-24-20)14-15-10-12-21-13-11-15;4*1-2/h5,7-8,13-16H,9-12H2,1-3H3,(H,24,25,26);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);2*2,6-8,12-15H,4,9-11H2,1,3H3,(H,23,24,25);1-11,13H,12H2,(H,24,26);1-13H,14H2,(H,22,24);4*1-2H3.

What are the key properties of 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?

4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 2352.28 g/mol, XLogP of 29.76, 46 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-(3-chloro-4-fluorophenyl)phthalazin-1-amine;6,7-bis(2-methoxyethoxy)-N-(3-prop-1-ynylphenyl)quinazolin-4-amine;ethane;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;N-(3-ethynylphenyl)-6-(2-methoxyethoxy)-7-propoxyquinazolin-4-amine;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-propoxyquinazolin-4-amine;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 161342430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).