benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)

C72H67N21 — CID 159623271

About benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)

benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) (PubChem CID 159623271) has the molecular formula C72H67N21 and a molecular weight of 1226.48 g/mol. Its IUPAC name is benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine).

Molecular Properties

• Compound Name: benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
• PubChem CID: 159623271
• Molecular Formula: C72H67N21
• Molecular Weight: 1226.48 g/mol
• Exact Mass: 1225.59
• IUPAC Name: benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.c1ccccc1.c1ccccc1.c1ccccc1
• InChI: InChI=1S/C18H16N6.3C12H11N5.3C6H6/c1-12-11-16(24-23-12)21-17-14-9-5-6-10-15(14)20-18(22-17)19-13-7-3-2-4-8-13;3*1-8-6-11(17-16-8)15-12-9-4-2-3-5-10(9)13-7-14-12;3*1-2-4-6-5-3-1/h2-11H,1H3,(H3,19,20,21,22,23,24);3*2-7H,1H3,(H2,13,14,15,16,17);3*1-6H
• InChIKey: MODXPTYLBXXXPT-UHFFFAOYSA-N
• XLogP: 16.42
• TPSA: 277.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1226.48
LogP ≤ 5	16.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?

The IUPAC name of benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) (CID 159623271) is benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine).

What is the SMILES notation for benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?

The canonical SMILES for benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) is Cc1cc(Nc2nc(Nc3ccccc3)nc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.Cc1cc(Nc2ncnc3ccccc23)n[nH]1.c1ccccc1.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?

The InChIKey is MODXPTYLBXXXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.3C12H11N5.3C6H6/c1-12-11-16(24-23-12)21-17-14-9-5-6-10-15(14)20-18(22-17)19-13-7-3-2-4-8-13;3*1-8-6-11(17-16-8)15-12-9-4-2-3-5-10(9)13-7-14-12;3*1-2-4-6-5-3-1/h2-11H,1H3,(H3,19,20,21,22,23,24);3*2-7H,1H3,(H2,13,14,15,16,17);3*1-6H.

What are the key properties of benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine)?

benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) has a molecular weight of 1226.48 g/mol, XLogP of 16.42, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;4-N-(5-methyl-1H-pyrazol-3-yl)-2-N-phenylquinazoline-2,4-diamine;tris(N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine) is sourced from PubChem (CID 159623271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).