tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C31H29ClF3N5O4 — CID 169131437

About tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 169131437) has the molecular formula C31H29ClF3N5O4 and a molecular weight of 628.05 g/mol. Its IUPAC name is tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 169131437
• Molecular Formula: C31H29ClF3N5O4
• Molecular Weight: 628.05 g/mol
• Exact Mass: 627.19
• IUPAC Name: tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(F)nc3c2F)c2c(Cl)cccc2c1
• InChI: InChI=1S/C31H29ClF3N5O4/c1-31(2,3)44-30(41)40-11-10-39(15-18(40)8-9-36)28-21-14-23(33)25(26(34)27(21)37-29(35)38-28)20-13-19(43-16-42-4)12-17-6-5-7-22(32)24(17)20/h5-7,12-14,18H,8,10-11,15-16H2,1-4H3/t18-/m0/s1
• InChIKey: BGDTUHDDZXYKNA-SFHVURJKSA-N
• XLogP: 6.84
• TPSA: 100.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.05
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 169131437) is tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is COCOc1cc(-c2c(F)cc3c(N4CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C4)nc(F)nc3c2F)c2c(Cl)cccc2c1.

What is the InChIKey of tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is BGDTUHDDZXYKNA-SFHVURJKSA-N. The full InChI is InChI=1S/C31H29ClF3N5O4/c1-31(2,3)44-30(41)40-11-10-39(15-18(40)8-9-36)28-21-14-23(33)25(26(34)27(21)37-29(35)38-28)20-13-19(43-16-42-4)12-17-6-5-7-22(32)24(17)20/h5-7,12-14,18H,8,10-11,15-16H2,1-4H3/t18-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 628.05 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-2,6,8-trifluoroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 169131437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).