[[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C20H14ClF3N6O4S — CID 89306757

IUPAC[[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2ncn(-c3cc(Nc4ccc(Cl)cc4)ncn3)c2c1
InChIInChI=1S/C20H14ClF3N6O4S/c1-29(34-19(31)20(22,23)24)35(32,33)14-6-7-15-16(8-14)30(11-27-15)18-9-17(25-10-26-18)28-13-4-2-12(21)3-5-13/h2-11H,1H3,(H,25,26,28)
InChIKeyKHPNVWJDZCULKC-UHFFFAOYSA-N
MW526.88 g/mol
LogP3.85
Rot. Bonds6

About [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306757) has the molecular formula C20H14ClF3N6O4S and a molecular weight of 526.88 g/mol. Its IUPAC name is [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
PubChem CID89306757
Molecular FormulaC20H14ClF3N6O4S
Molecular Weight526.88 g/mol
Exact Mass526.04
IUPAC Name[[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2ncn(-c3cc(Nc4ccc(Cl)cc4)ncn3)c2c1
InChIInChI=1S/C20H14ClF3N6O4S/c1-29(34-19(31)20(22,23)24)35(32,33)14-6-7-15-16(8-14)30(11-27-15)18-9-17(25-10-26-18)28-13-4-2-12(21)3-5-13/h2-11H,1H3,(H,25,26,28)
InChIKeyKHPNVWJDZCULKC-UHFFFAOYSA-N
XLogP3.85
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.88
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-(4-chloroanilino)pyrimidin-4-yl]amino]-4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306627
[[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-4-morpholin-4-ylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306305
[[3-[[6-(4-tert-butylanilino)pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306614
[[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89307016
[[3-[[6-(3-bromo-5-methylanilino)pyrimidin-4-yl]amino]-4-methoxyphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306790
[[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306654
[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306231
[[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306874
[methyl-[3-[[6-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 89306612
[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
[[3-[[[6-(4-chloroanilino)pyrimidin-4-yl]amino]methyl]-4-methylsulfonylphenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 123367595
[[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

Frequently Asked Questions

What is the IUPAC name of [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306757) is [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is CN(OC(=O)C(F)(F)F)S(=O)(=O)c1ccc2ncn(-c3cc(Nc4ccc(Cl)cc4)ncn3)c2c1.
What is the InChIKey of [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The InChIKey is KHPNVWJDZCULKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O4S/c1-29(34-19(31)20(22,23)24)35(32,33)14-6-7-15-16(8-14)30(11-27-15)18-9-17(25-10-26-18)28-13-4-2-12(21)3-5-13/h2-11H,1H3,(H,25,26,28).
What are the key properties of [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
[[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 526.88 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[6-(4-chloroanilino)pyrimidin-4-yl]benzimidazol-5-yl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).