methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate

C24H24FN5O4S2 — CID 58089344

IUPACmethyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC
InChIInChI=1S/C24H24FN5O4S2/c1-33-20-16(23(31)34-2)11-35-24(20)36(32)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28)
InChIKeyFLGCKEGEQWSDNY-UHFFFAOYSA-N
MW529.62 g/mol
LogP4.93
Rot. Bonds7

About methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate

methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate (PubChem CID 58089344) has the molecular formula C24H24FN5O4S2 and a molecular weight of 529.62 g/mol. Its IUPAC name is methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate
PubChem CID58089344
Molecular FormulaC24H24FN5O4S2
Molecular Weight529.62 g/mol
Exact Mass529.13
IUPAC Namemethyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC
InChIInChI=1S/C24H24FN5O4S2/c1-33-20-16(23(31)34-2)11-35-24(20)36(32)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28)
InChIKeyFLGCKEGEQWSDNY-UHFFFAOYSA-N
XLogP4.93
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate?
The IUPAC name of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate (CID 58089344) is methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate?
The canonical SMILES for methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate is COC(=O)c1csc(S(=O)Nc2ccc(-c3cn(C4CCCC4)c4ncnc(N)c34)cc2F)c1OC.
What is the InChIKey of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate?
The InChIKey is FLGCKEGEQWSDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S2/c1-33-20-16(23(31)34-2)11-35-24(20)36(32)29-18-8-7-13(9-17(18)25)15-10-30(14-5-3-4-6-14)22-19(15)21(26)27-12-28-22/h7-12,14,29H,3-6H2,1-2H3,(H2,26,27,28).
What are the key properties of methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate?
methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]sulfinamoyl-4-methoxythiophene-3-carboxylate is sourced from PubChem (CID 58089344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).