N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine

C23H24F4N4O2S — CID 155562084

IUPACN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)ccc2n1
InChIInChI=1S/C23H24F4N4O2S/c1-12(17-10-16(28)11-19(21(17)24)23(25,26)27)29-22-18-9-15(3-4-20(18)30-13(2)31-22)14-5-7-34(32,33)8-6-14/h3-4,9-12,14H,5-8,28H2,1-2H3,(H,29,30,31)/t12-/m1/s1
InChIKeyDBIVQAKEOICKHV-GFCCVEGCSA-N
MW496.53 g/mol
LogP5.14
Rot. Bonds4

About N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine

N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine (PubChem CID 155562084) has the molecular formula C23H24F4N4O2S and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine
PubChem CID155562084
Molecular FormulaC23H24F4N4O2S
Molecular Weight496.53 g/mol
Exact Mass496.16
IUPAC NameN-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)ccc2n1
InChIInChI=1S/C23H24F4N4O2S/c1-12(17-10-16(28)11-19(21(17)24)23(25,26)27)29-22-18-9-15(3-4-20(18)30-13(2)31-22)14-5-7-34(32,33)8-6-14/h3-4,9-12,14H,5-8,28H2,1-2H3,(H,29,30,31)/t12-/m1/s1
InChIKeyDBIVQAKEOICKHV-GFCCVEGCSA-N
XLogP5.14
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine?
The IUPAC name of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine (CID 155562084) is N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine.
What is the SMILES notation for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine?
The canonical SMILES for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2F)c2cc(C3CCS(=O)(=O)CC3)ccc2n1.
What is the InChIKey of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine?
The InChIKey is DBIVQAKEOICKHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24F4N4O2S/c1-12(17-10-16(28)11-19(21(17)24)23(25,26)27)29-22-18-9-15(3-4-20(18)30-13(2)31-22)14-5-7-34(32,33)8-6-14/h3-4,9-12,14H,5-8,28H2,1-2H3,(H,29,30,31)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine?
N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine has a molecular weight of 496.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-amino-2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6-(1,1-dioxothian-4-yl)-2-methylquinazolin-4-amine is sourced from PubChem (CID 155562084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).