5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

C20H15Cl3FN5S — CID 172620869

IUPAC5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(NSc3cc(Cl)cc(CCl)c3Cl)c2F)c2c(N)ncnc21
InChIInChI=1S/C20H15Cl3FN5S/c1-29-8-13(16-19(25)26-9-27-20(16)29)12-3-2-4-14(18(12)24)28-30-15-6-11(22)5-10(7-21)17(15)23/h2-6,8-9,28H,7H2,1H3,(H2,25,26,27)
InChIKeyFDUCOOKNAIJXIG-UHFFFAOYSA-N
MW482.80 g/mol
LogP6.52
Rot. Bonds5

About 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine

5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 172620869) has the molecular formula C20H15Cl3FN5S and a molecular weight of 482.80 g/mol. Its IUPAC name is 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID172620869
Molecular FormulaC20H15Cl3FN5S
Molecular Weight482.80 g/mol
Exact Mass481.01
IUPAC Name5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(NSc3cc(Cl)cc(CCl)c3Cl)c2F)c2c(N)ncnc21
InChIInChI=1S/C20H15Cl3FN5S/c1-29-8-13(16-19(25)26-9-27-20(16)29)12-3-2-4-14(18(12)24)28-30-15-6-11(22)5-10(7-21)17(15)23/h2-6,8-9,28H,7H2,1H3,(H2,25,26,27)
InChIKeyFDUCOOKNAIJXIG-UHFFFAOYSA-N
XLogP6.52
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.80
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 172620869) is 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(-c2cccc(NSc3cc(Cl)cc(CCl)c3Cl)c2F)c2c(N)ncnc21.
What is the InChIKey of 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is FDUCOOKNAIJXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl3FN5S/c1-29-8-13(16-19(25)26-9-27-20(16)29)12-3-2-4-14(18(12)24)28-30-15-6-11(22)5-10(7-21)17(15)23/h2-6,8-9,28H,7H2,1H3,(H2,25,26,27).
What are the key properties of 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 482.80 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 172620869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).