[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

C22H19F3N6O4S2 — CID 89306231

IUPAC[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCSc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2ccc3[nH]ccc3c2)ncn1
InChIInChI=1S/C22H19F3N6O4S2/c1-31(35-21(32)22(23,24)25)37(33,34)15-4-6-18(36-2)17(10-15)30-20-11-19(27-12-28-20)29-14-3-5-16-13(9-14)7-8-26-16/h3-12,26H,1-2H3,(H2,27,28,29,30)
InChIKeyPCDYDYAMSVCSGG-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.81
Rot. Bonds8

About [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate

[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (PubChem CID 89306231) has the molecular formula C22H19F3N6O4S2 and a molecular weight of 552.56 g/mol. Its IUPAC name is [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
PubChem CID89306231
Molecular FormulaC22H19F3N6O4S2
Molecular Weight552.56 g/mol
Exact Mass552.09
IUPAC Name[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
SMILESCSc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2ccc3[nH]ccc3c2)ncn1
InChIInChI=1S/C22H19F3N6O4S2/c1-31(35-21(32)22(23,24)25)37(33,34)15-4-6-18(36-2)17(10-15)30-20-11-19(27-12-28-20)29-14-3-5-16-13(9-14)7-8-26-16/h3-12,26H,1-2H3,(H2,27,28,29,30)
InChIKeyPCDYDYAMSVCSGG-UHFFFAOYSA-N
XLogP4.81
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate (CID 89306231) is [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is CSc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2ccc3[nH]ccc3c2)ncn1.
What is the InChIKey of [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
The InChIKey is PCDYDYAMSVCSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O4S2/c1-31(35-21(32)22(23,24)25)37(33,34)15-4-6-18(36-2)17(10-15)30-20-11-19(27-12-28-20)29-14-3-5-16-13(9-14)7-8-26-16/h3-12,26H,1-2H3,(H2,27,28,29,30).
What are the key properties of [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate?
[[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate has a molecular weight of 552.56 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[[6-(1H-indol-5-ylamino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89306231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).