[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C21H19BrF3N5O5S — CID 89306790

IUPAC[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2cc(C)cc(Br)c2)ncn1
InChIInChI=1S/C21H19BrF3N5O5S/c1-12-6-13(22)8-14(7-12)28-18-10-19(27-11-26-18)29-16-9-15(4-5-17(16)34-3)36(32,33)30(2)35-20(31)21(23,24)25/h4-11H,1-3H3,(H2,26,27,28,29)
InChIKeyFJYVFGHTIDIJFX-UHFFFAOYSA-N
MW590.38 g/mol
LogP4.68
Rot. Bonds8

About [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306790) has the molecular formula C21H19BrF3N5O5S and a molecular weight of 590.38 g/mol. Its IUPAC name is [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
PubChem CID89306790
Molecular FormulaC21H19BrF3N5O5S
Molecular Weight590.38 g/mol
Exact Mass589.02
IUPAC Name[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2cc(C)cc(Br)c2)ncn1
InChIInChI=1S/C21H19BrF3N5O5S/c1-12-6-13(22)8-14(7-12)28-18-10-19(27-11-26-18)29-16-9-15(4-5-17(16)34-3)36(32,33)30(2)35-20(31)21(23,24)25/h4-11H,1-3H3,(H2,26,27,28,29)
InChIKeyFJYVFGHTIDIJFX-UHFFFAOYSA-N
XLogP4.68
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.38
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-[[6-[(6-bromo-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306940
[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306627
[[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89307016
[[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306654
[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306614
[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306231
[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306305
[[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306874
[methyl-[4-methylsulfanyl-3-[[6-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 89306724
[methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 89306612
[[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306757
[[4-(4,4-difluoropiperidin-1-yl)-3-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 88867936

Frequently Asked Questions

What is the IUPAC name of [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306790) is [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is COc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2cc(C)cc(Br)c2)ncn1.
What is the InChIKey of [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The InChIKey is FJYVFGHTIDIJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N5O5S/c1-12-6-13(22)8-14(7-12)28-18-10-19(27-11-26-18)29-16-9-15(4-5-17(16)34-3)36(32,33)30(2)35-20(31)21(23,24)25/h4-11H,1-3H3,(H2,26,27,28,29).
What are the key properties of [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 590.38 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).