6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine

C33H34Cl2FN7 — CID 147951716

About 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine

6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine (PubChem CID 147951716) has the molecular formula C33H34Cl2FN7 and a molecular weight of 618.59 g/mol. Its IUPAC name is 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
• PubChem CID: 147951716
• Molecular Formula: C33H34Cl2FN7
• Molecular Weight: 618.59 g/mol
• Exact Mass: 617.22
• IUPAC Name: 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine
• SMILES: CC(C)(C)N1CCC(n2cc([C@@H](Cc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c3ccc(Cl)cc3)nn2)CC1
• InChI: InChI=1S/C33H34Cl2FN7/c1-33(2,3)42-14-12-25(13-15-42)43-19-31(40-41-43)26(22-5-7-23(34)8-6-22)16-21-4-11-30-27(17-21)32(38-20-37-30)39-24-9-10-29(36)28(35)18-24/h4-11,17-20,25-26H,12-16H2,1-3H3,(H,37,38,39)/t26-/m0/s1
• InChIKey: INSXYOWQKBYQMJ-SANMLTNESA-N
• XLogP: 8.22
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine?

The IUPAC name of 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine (CID 147951716) is 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine.

What is the SMILES notation for 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine?

The canonical SMILES for 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine is CC(C)(C)N1CCC(n2cc([C@@H](Cc3ccc4ncnc(Nc5ccc(F)c(Cl)c5)c4c3)c3ccc(Cl)cc3)nn2)CC1.

What is the InChIKey of 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine?

The InChIKey is INSXYOWQKBYQMJ-SANMLTNESA-N. The full InChI is InChI=1S/C33H34Cl2FN7/c1-33(2,3)42-14-12-25(13-15-42)43-19-31(40-41-43)26(22-5-7-23(34)8-6-22)16-21-4-11-30-27(17-21)32(38-20-37-30)39-24-9-10-29(36)28(35)18-24/h4-11,17-20,25-26H,12-16H2,1-3H3,(H,37,38,39)/t26-/m0/s1.

What are the key properties of 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine?

6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine has a molecular weight of 618.59 g/mol, XLogP of 8.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-2-(4-chlorophenyl)ethyl]-N-(3-chloro-4-fluorophenyl)quinazolin-4-amine is sourced from PubChem (CID 147951716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).