4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide

C₃₀H₃₆F₃N₅O₂ — CID 155552960

About 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide (PubChem CID 155552960) has the molecular formula C₃₀H₃₆F₃N₅O₂ and a molecular weight of 555.65 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide
• PubChem CID: 155552960
• Molecular Formula: C₃₀H₃₆F₃N₅O₂
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.28
• IUPAC Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)[C@@H]4CCOC4)CC3)ccc2n1
• InChI: InChI=1S/C30H36F3N5O2/c1-17(22-12-23(30(31,32)33)15-24(34)13-22)35-28-26-14-21(8-9-27(26)36-18(2)37-28)19-4-6-20(7-5-19)29(39)38(3)25-10-11-40-16-25/h8-9,12-15,17,19-20,25H,4-7,10-11,16,34H2,1-3H3,(H,35,36,37)/t17-,19?,20?,25-/m1/s1
• InChIKey: SNVKHVKZGPBKQZ-DETYCHMNSA-N
• XLogP: 6.23
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide (CID 155552960) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C3CCC(C(=O)N(C)[C@@H]4CCOC4)CC3)ccc2n1.

What is the InChIKey of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide?

The InChIKey is SNVKHVKZGPBKQZ-DETYCHMNSA-N. The full InChI is InChI=1S/C30H36F3N5O2/c1-17(22-12-23(30(31,32)33)15-24(34)13-22)35-28-26-14-21(8-9-27(26)36-18(2)37-28)19-4-6-20(7-5-19)29(39)38(3)25-10-11-40-16-25/h8-9,12-15,17,19-20,25H,4-7,10-11,16,34H2,1-3H3,(H,35,36,37)/t17-,19?,20?,25-/m1/s1.

What are the key properties of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide?

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylquinazolin-6-yl]-N-methyl-N-[(3R)-oxolan-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 155552960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155552960 — identifiers, structure, computed properties (public domain)

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