methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate

C24H21F2N5O5S — CID 58316799

IUPACmethyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(C(=O)OC)cc4)c23)c1F
InChIInChI=1S/C24H21F2N5O5S/c1-3-10-37(34,35)31-17-9-8-16(25)19(20(17)26)21(32)15-11-27-22-18(15)23(29-12-28-22)30-14-6-4-13(5-7-14)24(33)36-2/h4-9,11-12,31H,3,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyOZGGULWNRIVGNN-UHFFFAOYSA-N
MW529.53 g/mol
LogP4.15
Rot. Bonds9

About methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 58316799) has the molecular formula C24H21F2N5O5S and a molecular weight of 529.53 g/mol. Its IUPAC name is methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID58316799
Molecular FormulaC24H21F2N5O5S
Molecular Weight529.53 g/mol
Exact Mass529.12
IUPAC Namemethyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(C(=O)OC)cc4)c23)c1F
InChIInChI=1S/C24H21F2N5O5S/c1-3-10-37(34,35)31-17-9-8-16(25)19(20(17)26)21(32)15-11-27-22-18(15)23(29-12-28-22)30-14-6-4-13(5-7-14)24(33)36-2/h4-9,11-12,31H,3,10H2,1-2H3,(H2,27,28,29,30)
InChIKeyOZGGULWNRIVGNN-UHFFFAOYSA-N
XLogP4.15
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 58316799) is methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncnc(Nc4ccc(C(=O)OC)cc4)c23)c1F.
What is the InChIKey of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is OZGGULWNRIVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O5S/c1-3-10-37(34,35)31-17-9-8-16(25)19(20(17)26)21(32)15-11-27-22-18(15)23(29-12-28-22)30-14-6-4-13(5-7-14)24(33)36-2/h4-9,11-12,31H,3,10H2,1-2H3,(H2,27,28,29,30).
What are the key properties of methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 529.53 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 58316799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).