[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C26H29F3N6O3 — CID 167197512

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 167197512) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 167197512
• Molecular Formula: C26H29F3N6O3
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.23
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CC2CC1CN2C
• InChI: InChI=1S/C26H29F3N6O3/c1-13(15-5-16(26(27,28)29)7-17(30)6-15)31-24-20-9-23(22(37-4)10-21(20)32-14(2)33-24)38-25(36)35-12-18-8-19(35)11-34(18)3/h5-7,9-10,13,18-19H,8,11-12,30H2,1-4H3,(H,31,32,33)/t13-,18?,19?/m1/s1
• InChIKey: QKJJVLOGZBKKNW-XYJCDUHRSA-N
• XLogP: 4.61
• TPSA: 105.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 167197512) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC(=O)N1CC2CC1CN2C.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is QKJJVLOGZBKKNW-XYJCDUHRSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-13(15-5-16(26(27,28)29)7-17(30)6-15)31-24-20-9-23(22(37-4)10-21(20)32-14(2)33-24)38-25(36)35-12-18-8-19(35)11-34(18)3/h5-7,9-10,13,18-19H,8,11-12,30H2,1-4H3,(H,31,32,33)/t13-,18?,19?/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 530.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 167197512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).