[3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate

C17H13F3N4O4S — CID 166658373

IUPAC[3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)29(26,27)28-12-6-10(8-21)5-11(7-12)23-16-22-9-13-14(24-16)3-1-2-4-15(13)25/h5-7,9H,1-4H2,(H,22,23,24)
InChIKeyVRJKASRYZPZBLL-UHFFFAOYSA-N
MW426.38 g/mol
LogP3.23
Rot. Bonds4

About [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate

[3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate (PubChem CID 166658373) has the molecular formula C17H13F3N4O4S and a molecular weight of 426.38 g/mol. Its IUPAC name is [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate
PubChem CID166658373
Molecular FormulaC17H13F3N4O4S
Molecular Weight426.38 g/mol
Exact Mass426.06
IUPAC Name[3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate
SMILESN#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H13F3N4O4S/c18-17(19,20)29(26,27)28-12-6-10(8-21)5-11(7-12)23-16-22-9-13-14(24-16)3-1-2-4-15(13)25/h5-7,9H,1-4H2,(H,22,23,24)
InChIKeyVRJKASRYZPZBLL-UHFFFAOYSA-N
XLogP3.23
TPSA122.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-[(5-Oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[[4-(trifluoromethoxy)phenyl]methoxy]benzonitrile
CID 166658283
3-[(4-Fluorophenyl)methoxy]-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658286
3-[(5-Oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-[(2,3,4,5,6-pentafluorophenyl)methoxy]benzonitrile
CID 166658321
[3-carbamoyl-5-[[5-carbamoyl-4-[[(2R)-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 89500744
[3-Carbamoyl-5-[[5-carbamoyl-4-(3-methylbutan-2-ylamino)pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 89500747
3-(2,2-Dimethylpropoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658238
3-(Oxan-4-ylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658239
3-[(5-Oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-pentan-3-yloxybenzonitrile
CID 166658241
3-(Cyclohexylmethoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658242
3-[(5-Oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]-5-(2-phenylethoxy)benzonitrile
CID 166658243
3-(4-Methoxyphenoxy)-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658244
3-Ethoxy-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]benzonitrile
CID 166658258

Frequently Asked Questions

What is the IUPAC name of [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate (CID 166658373) is [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate is N#Cc1cc(Nc2ncc3c(n2)CCCCC3=O)cc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate?
The InChIKey is VRJKASRYZPZBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O4S/c18-17(19,20)29(26,27)28-12-6-10(8-21)5-11(7-12)23-16-22-9-13-14(24-16)3-1-2-4-15(13)25/h5-7,9H,1-4H2,(H,22,23,24).
What are the key properties of [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate?
[3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate has a molecular weight of 426.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-5-[(5-oxo-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-2-yl)amino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166658373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).