benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate

C25H22FN5O4S — CID 90667459

IUPACbenzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)ncc1F
InChIInChI=1S/C25H22FN5O4S/c1-36(33,34)31-22-10-6-5-9-21(22)29-23-20(26)15-27-25(30-23)28-19-13-11-18(12-14-19)24(32)35-16-17-7-3-2-4-8-17/h2-15,31H,16H2,1H3,(H2,27,28,29,30)
InChIKeyXXYATBBXOIXAIW-UHFFFAOYSA-N
MW507.55 g/mol
LogP4.83
Rot. Bonds9

About benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate

benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate (PubChem CID 90667459) has the molecular formula C25H22FN5O4S and a molecular weight of 507.55 g/mol. Its IUPAC name is benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate
PubChem CID90667459
Molecular FormulaC25H22FN5O4S
Molecular Weight507.55 g/mol
Exact Mass507.14
IUPAC Namebenzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)ncc1F
InChIInChI=1S/C25H22FN5O4S/c1-36(33,34)31-22-10-6-5-9-21(22)29-23-20(26)15-27-25(30-23)28-19-13-11-18(12-14-19)24(32)35-16-17-7-3-2-4-8-17/h2-15,31H,16H2,1H3,(H2,27,28,29,30)
InChIKeyXXYATBBXOIXAIW-UHFFFAOYSA-N
XLogP4.83
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate (CID 90667459) is benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2ccc(C(=O)OCc3ccccc3)cc2)ncc1F.
What is the InChIKey of benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate?
The InChIKey is XXYATBBXOIXAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O4S/c1-36(33,34)31-22-10-6-5-9-21(22)29-23-20(26)15-27-25(30-23)28-19-13-11-18(12-14-19)24(32)35-16-17-7-3-2-4-8-17/h2-15,31H,16H2,1H3,(H2,27,28,29,30).
What are the key properties of benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate?
benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate has a molecular weight of 507.55 g/mol, XLogP of 4.83, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 90667459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).