[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

C24H22F3N5O5S2 — CID 89306724

IUPAC[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
SMILESCSc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2ccc3c(c2)CCCC3=O)ncn1
InChIInChI=1S/C24H22F3N5O5S2/c1-32(37-23(34)24(25,26)27)39(35,36)16-7-9-20(38-2)18(11-16)31-22-12-21(28-13-29-22)30-15-6-8-17-14(10-15)4-3-5-19(17)33/h6-13H,3-5H2,1-2H3,(H2,28,29,30,31)
InChIKeyTXSHLIBYPNEGNT-UHFFFAOYSA-N
MW581.60 g/mol
LogP4.85
Rot. Bonds8

About [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

[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 (PubChem CID 89306724) has the molecular formula C24H22F3N5O5S2 and a molecular weight of 581.60 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID89306724
Molecular FormulaC24H22F3N5O5S2
Molecular Weight581.60 g/mol
Exact Mass581.10
IUPAC Name[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
SMILESCSc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2ccc3c(c2)CCCC3=O)ncn1
InChIInChI=1S/C24H22F3N5O5S2/c1-32(37-23(34)24(25,26)27)39(35,36)16-7-9-20(38-2)18(11-16)31-22-12-21(28-13-29-22)30-15-6-8-17-14(10-15)4-3-5-19(17)33/h6-13H,3-5H2,1-2H3,(H2,28,29,30,31)
InChIKeyTXSHLIBYPNEGNT-UHFFFAOYSA-N
XLogP4.85
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CSc1ccc(S(=O)(=O)N(C)OC(=O)C(F)(F)F)cc1Nc1cc(Nc2ccc3c(c2)CCCC3=O)ncn1.
What is the InChIKey of [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?
The InChIKey is TXSHLIBYPNEGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5S2/c1-32(37-23(34)24(25,26)27)39(35,36)16-7-9-20(38-2)18(11-16)31-22-12-21(28-13-29-22)30-15-6-8-17-14(10-15)4-3-5-19(17)33/h6-13H,3-5H2,1-2H3,(H2,28,29,30,31).
What are the key properties of [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?
[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 has a molecular weight of 581.60 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 89306724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).