tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate

C26H35F3N6O3 — CID 70642246

About tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate (PubChem CID 70642246) has the molecular formula C26H35F3N6O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate
• PubChem CID: 70642246
• Molecular Formula: C26H35F3N6O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.27
• IUPAC Name: tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
• InChI: InChI=1S/C26H35F3N6O3/c1-25(2,3)38-24(37)31-11-16-4-7-19(8-5-16)35-13-18(14-35)34-22(36)12-30-23-20-10-17(26(27,28)29)6-9-21(20)32-15-33-23/h6,9-10,15-16,18-19H,4-5,7-8,11-14H2,1-3H3,(H,31,37)(H,34,36)(H,30,32,33)
• InChIKey: MURJBYVIMMICDX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate (CID 70642246) is tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.

What is the InChIKey of tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate?

The InChIKey is MURJBYVIMMICDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O3/c1-25(2,3)38-24(37)31-11-16-4-7-19(8-5-16)35-13-18(14-35)34-22(36)12-30-23-20-10-17(26(27,28)29)6-9-21(20)32-15-33-23/h6,9-10,15-16,18-19H,4-5,7-8,11-14H2,1-3H3,(H,31,37)(H,34,36)(H,30,32,33).

What are the key properties of tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate?

tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate has a molecular weight of 536.60 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 70642246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).