[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C23H24F3N5O4S — CID 89306614

IUPAC[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCN(OC(=O)C(F)(F)F)S(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(C)(C)C)cc3)ncn2)c1
InChIInChI=1S/C23H24F3N5O4S/c1-22(2,3)15-8-10-16(11-9-15)29-19-13-20(28-14-27-19)30-17-6-5-7-18(12-17)36(33,34)31(4)35-21(32)23(24,25)26/h5-14H,1-4H3,(H2,27,28,29,30)
InChIKeyYCYATDVHFAOOOQ-UHFFFAOYSA-N
MW523.54 g/mol
LogP4.90
Rot. Bonds7

About [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306614) has the molecular formula C23H24F3N5O4S and a molecular weight of 523.54 g/mol. Its IUPAC name is [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
PubChem CID89306614
Molecular FormulaC23H24F3N5O4S
Molecular Weight523.54 g/mol
Exact Mass523.15
IUPAC Name[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCN(OC(=O)C(F)(F)F)S(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(C)(C)C)cc3)ncn2)c1
InChIInChI=1S/C23H24F3N5O4S/c1-22(2,3)15-8-10-16(11-9-15)29-19-13-20(28-14-27-19)30-17-6-5-7-18(12-17)36(33,34)31(4)35-21(32)23(24,25)26/h5-14H,1-4H3,(H2,27,28,29,30)
InChIKeyYCYATDVHFAOOOQ-UHFFFAOYSA-N
XLogP4.90
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306614) is [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is CN(OC(=O)C(F)(F)F)S(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(C)(C)C)cc3)ncn2)c1.
What is the InChIKey of [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The InChIKey is YCYATDVHFAOOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4S/c1-22(2,3)15-8-10-16(11-9-15)29-19-13-20(28-14-27-19)30-17-6-5-7-18(12-17)36(33,34)31(4)35-21(32)23(24,25)26/h5-14H,1-4H3,(H2,27,28,29,30).
What are the key properties of [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 523.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).