[4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol

C36H33Cl2FN8O2 — CID 146589554

About [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol

[4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol (PubChem CID 146589554) has the molecular formula C36H33Cl2FN8O2 and a molecular weight of 699.62 g/mol. Its IUPAC name is [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol.

Molecular Properties

• Compound Name: [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol
• PubChem CID: 146589554
• Molecular Formula: C36H33Cl2FN8O2
• Molecular Weight: 699.62 g/mol
• Exact Mass: 698.21
• IUPAC Name: [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol
• SMILES: OC(OCc1ccccc1)N1CCC(n2cc(C(Nc3cc(Cl)c4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)nn2)CC1
• InChI: InChI=1S/C36H33Cl2FN8O2/c37-29-18-25(11-12-31(29)39)43-35-28-17-26(19-30(38)34(28)40-22-41-35)42-33(24-9-5-2-6-10-24)32-20-47(45-44-32)27-13-15-46(16-14-27)36(48)49-21-23-7-3-1-4-8-23/h1-12,17-20,22,27,33,36,42,48H,13-16,21H2,(H,40,41,43)
• InChIKey: JTEBLPDUNQGISF-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 113.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.62
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol?

The IUPAC name of [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol (CID 146589554) is [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol.

What is the SMILES notation for [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol?

The canonical SMILES for [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol is OC(OCc1ccccc1)N1CCC(n2cc(C(Nc3cc(Cl)c4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c3ccccc3)nn2)CC1.

What is the InChIKey of [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol?

The InChIKey is JTEBLPDUNQGISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33Cl2FN8O2/c37-29-18-25(11-12-31(29)39)43-35-28-17-26(19-30(38)34(28)40-22-41-35)42-33(24-9-5-2-6-10-24)32-20-47(45-44-32)27-13-15-46(16-14-27)36(48)49-21-23-7-3-1-4-8-23/h1-12,17-20,22,27,33,36,42,48H,13-16,21H2,(H,40,41,43).

What are the key properties of [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol?

[4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol has a molecular weight of 699.62 g/mol, XLogP of 7.74, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[[8-chloro-4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-phenylmethyl]triazol-1-yl]piperidin-1-yl]-phenylmethoxymethanol is sourced from PubChem (CID 146589554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).