[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone

C28H33F3N6O2 — CID 164550390

About [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone (PubChem CID 164550390) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
• PubChem CID: 164550390
• Molecular Formula: C28H33F3N6O2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.26
• IUPAC Name: [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone
• SMILES: Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(NC3CCCC3)c(C(=O)N3CCOCC3)cc2n1
• InChI: InChI=1S/C28H33F3N6O2/c1-16(18-11-19(28(29,30)31)13-20(32)12-18)33-26-22-14-25(36-21-5-3-4-6-21)23(15-24(22)34-17(2)35-26)27(38)37-7-9-39-10-8-37/h11-16,21,36H,3-10,32H2,1-2H3,(H,33,34,35)/t16-/m1/s1
• InChIKey: OXRULISKTPTASW-MRXNPFEDSA-N
• XLogP: 5.54
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone (CID 164550390) is [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(NC3CCCC3)c(C(=O)N3CCOCC3)cc2n1.

What is the InChIKey of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?

The InChIKey is OXRULISKTPTASW-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-16(18-11-19(28(29,30)31)13-20(32)12-18)33-26-22-14-25(36-21-5-3-4-6-21)23(15-24(22)34-17(2)35-26)27(38)37-7-9-39-10-8-37/h11-16,21,36H,3-10,32H2,1-2H3,(H,33,34,35)/t16-/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone?

[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 542.61 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-(cyclopentylamino)-2-methylquinazolin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164550390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).