4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine

C27H24ClFN6O2 — CID 146268531

About 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine

4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine (PubChem CID 146268531) has the molecular formula C27H24ClFN6O2 and a molecular weight of 518.98 g/mol. Its IUPAC name is 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine
• PubChem CID: 146268531
• Molecular Formula: C27H24ClFN6O2
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.16
• IUPAC Name: 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine
• SMILES: COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(-c4cnn(C)c4)c(N)cc23)cc1OC
• InChI: InChI=1S/C27H24ClFN6O2/c1-34-14-17(12-33-34)19-11-24-20(10-23(19)30)27(32-15-31-24)35(18-5-6-22(29)21(28)9-18)13-16-4-7-25(36-2)26(8-16)37-3/h4-12,14-15H,13,30H2,1-3H3
• InChIKey: UKLZHCRAHBZHSZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 91.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine?

The IUPAC name of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine (CID 146268531) is 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine.

What is the SMILES notation for 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine?

The canonical SMILES for 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine is COc1ccc(CN(c2ccc(F)c(Cl)c2)c2ncnc3cc(-c4cnn(C)c4)c(N)cc23)cc1OC.

What is the InChIKey of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine?

The InChIKey is UKLZHCRAHBZHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6O2/c1-34-14-17(12-33-34)19-11-24-20(10-23(19)30)27(32-15-31-24)35(18-5-6-22(29)21(28)9-18)13-16-4-7-25(36-2)26(8-16)37-3/h4-12,14-15H,13,30H2,1-3H3.

What are the key properties of 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine?

4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine has a molecular weight of 518.98 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-chloro-4-fluorophenyl)-4-N-[(3,4-dimethoxyphenyl)methyl]-7-(1-methylpyrazol-4-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 146268531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).