N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

C46H46F3N9O — CID 68724918

About N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine

N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine (PubChem CID 68724918) has the molecular formula C46H46F3N9O and a molecular weight of 797.93 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
• PubChem CID: 68724918
• Molecular Formula: C46H46F3N9O
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.38
• IUPAC Name: N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
• SMILES: COc1ccc(N2CCN(c3nc(NCc4ccccc4)c4ccccc4n3)CC2)cc1.Fc1ccc(CNc2nc(N3CCC(F)(F)CC3)nc3ccccc23)cc1
• InChI: InChI=1S/C26H27N5O.C20H19F3N4/c1-32-22-13-11-21(12-14-22)30-15-17-31(18-16-30)26-28-24-10-6-5-9-23(24)25(29-26)27-19-20-7-3-2-4-8-20;21-15-7-5-14(6-8-15)13-24-18-16-3-1-2-4-17(16)25-19(26-18)27-11-9-20(22,23)10-12-27/h2-14H,15-19H2,1H3,(H,27,28,29);1-8H,9-13H2,(H,24,25,26)
• InChIKey: AUCLMWXWLUOFJH-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 94.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?

The IUPAC name of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine (CID 68724918) is N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine.

What is the SMILES notation for N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?

The canonical SMILES for N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine is COc1ccc(N2CCN(c3nc(NCc4ccccc4)c4ccccc4n3)CC2)cc1.Fc1ccc(CNc2nc(N3CCC(F)(F)CC3)nc3ccccc23)cc1.

What is the InChIKey of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?

The InChIKey is AUCLMWXWLUOFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O.C20H19F3N4/c1-32-22-13-11-21(12-14-22)30-15-17-31(18-16-30)26-28-24-10-6-5-9-23(24)25(29-26)27-19-20-7-3-2-4-8-20;21-15-7-5-14(6-8-15)13-24-18-16-3-1-2-4-17(16)25-19(26-18)27-11-9-20(22,23)10-12-27/h2-14H,15-19H2,1H3,(H,27,28,29);1-8H,9-13H2,(H,24,25,26).

What are the key properties of N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine?

N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine has a molecular weight of 797.93 g/mol, XLogP of 9.19, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine;2-(4,4-difluoropiperidin-1-yl)-N-[(4-fluorophenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 68724918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).