[6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate

C18H15ClF3N3O3S — CID 87254048

IUPAC[6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate
SMILESCC(C)Nc1ncc2cc(-c3ccccc3Cl)c(OS(=O)(=O)C(F)(F)F)cc2n1
InChIInChI=1S/C18H15ClF3N3O3S/c1-10(2)24-17-23-9-11-7-13(12-5-3-4-6-14(12)19)16(8-15(11)25-17)28-29(26,27)18(20,21)22/h3-10H,1-2H3,(H,23,24,25)
InChIKeyQEBTYXMGWRQUNE-UHFFFAOYSA-N
MW445.85 g/mol
LogP5.00
Rot. Bonds5

About [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate

[6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate (PubChem CID 87254048) has the molecular formula C18H15ClF3N3O3S and a molecular weight of 445.85 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate
PubChem CID87254048
Molecular FormulaC18H15ClF3N3O3S
Molecular Weight445.85 g/mol
Exact Mass445.05
IUPAC Name[6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate
SMILESCC(C)Nc1ncc2cc(-c3ccccc3Cl)c(OS(=O)(=O)C(F)(F)F)cc2n1
InChIInChI=1S/C18H15ClF3N3O3S/c1-10(2)24-17-23-9-11-7-13(12-5-3-4-6-14(12)19)16(8-15(11)25-17)28-29(26,27)18(20,21)22/h3-10H,1-2H3,(H,23,24,25)
InChIKeyQEBTYXMGWRQUNE-UHFFFAOYSA-N
XLogP5.00
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl]oxyacetonitrile
CID 11998085
6,8-bis(2-chlorophenyl)-7-(methoxymethoxy)-N-propan-2-ylquinazolin-2-amine
CID 11999308
6-(furan-2-yl)-7-methoxy-N-propan-2-ylquinazolin-2-amine
CID 67061404
2-(propan-2-ylamino)quinazoline-6-carboxylic acid
CID 165494304
6-(2-chlorophenyl)-8-methyl-2-(3-methylsulfonylbutan-2-ylamino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162314511
(7-chloroisoquinolin-3-yl) trifluoromethanesulfonate
CID 86633151
6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;methane
CID 161230475
(2-pyrimidin-2-ylphenyl) trifluoromethanesulfonate
CID 54523576
(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane
CID 159279031
2-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propanal
CID 91241360
(6-methyl-4-phenyl-3-pyridinyl) trifluoromethanesulfonate
CID 101475553
[2-(2-naphthalen-2-ylphenyl)phenyl] trifluoromethanesulfonate
CID 132606707

Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate (CID 87254048) is [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate is CC(C)Nc1ncc2cc(-c3ccccc3Cl)c(OS(=O)(=O)C(F)(F)F)cc2n1.
What is the InChIKey of [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate?
The InChIKey is QEBTYXMGWRQUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3S/c1-10(2)24-17-23-9-11-7-13(12-5-3-4-6-14(12)19)16(8-15(11)25-17)28-29(26,27)18(20,21)22/h3-10H,1-2H3,(H,23,24,25).
What are the key properties of [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate?
[6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate has a molecular weight of 445.85 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chlorophenyl)-2-(propan-2-ylamino)quinazolin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87254048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).