[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone

C24H26F3N5O2S — CID 164550500

IUPAC[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1C(=O)N1CCSCC1
InChIInChI=1S/C24H26F3N5O2S/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)29-22-18-12-21(34-3)19(11-20(18)30-14(2)31-22)23(33)32-4-6-35-7-5-32/h8-13H,4-7,28H2,1-3H3,(H,29,30,31)
InChIKeyUZLIGBXFSIAUIR-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.91
Rot. Bonds5

About [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone

[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone (PubChem CID 164550500) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
PubChem CID164550500
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone
SMILESCOc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1C(=O)N1CCSCC1
InChIInChI=1S/C24H26F3N5O2S/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)29-22-18-12-21(34-3)19(11-20(18)30-14(2)31-22)23(33)32-4-6-35-7-5-32/h8-13H,4-7,28H2,1-3H3,(H,29,30,31)
InChIKeyUZLIGBXFSIAUIR-UHFFFAOYSA-N
XLogP4.91
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone (CID 164550500) is [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone is COc1cc2c(NC(C)c3cc(N)cc(C(F)(F)F)c3)nc(C)nc2cc1C(=O)N1CCSCC1.
What is the InChIKey of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is UZLIGBXFSIAUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-13(15-8-16(24(25,26)27)10-17(28)9-15)29-22-18-12-21(34-3)19(11-20(18)30-14(2)31-22)23(33)32-4-6-35-7-5-32/h8-13H,4-7,28H2,1-3H3,(H,29,30,31).
What are the key properties of [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone?
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 505.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-methoxy-2-methylquinazolin-7-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 164550500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).