5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

C23H21FN6O3S — CID 68871275

IUPAC5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc(Cc4ccncc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H21FN6O3S/c1-33-20-7-6-18(13-21(20)34(25,31)32)29-23-27-14-19(24)22(30-23)28-17-4-2-15(3-5-17)12-16-8-10-26-11-9-16/h2-11,13-14H,12H2,1H3,(H2,25,31,32)(H2,27,28,29,30)
InChIKeyUMXSGNRLHBZPLR-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.74
Rot. Bonds8

About 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide

5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (PubChem CID 68871275) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
PubChem CID68871275
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Nc2ncc(F)c(Nc3ccc(Cc4ccncc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H21FN6O3S/c1-33-20-7-6-18(13-21(20)34(25,31)32)29-23-27-14-19(24)22(30-23)28-17-4-2-15(3-5-17)12-16-8-10-26-11-9-16/h2-11,13-14H,12H2,1H3,(H2,25,31,32)(H2,27,28,29,30)
InChIKeyUMXSGNRLHBZPLR-UHFFFAOYSA-N
XLogP3.74
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide (CID 68871275) is 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is COc1ccc(Nc2ncc(F)c(Nc3ccc(Cc4ccncc4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
The InChIKey is UMXSGNRLHBZPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-33-20-7-6-18(13-21(20)34(25,31)32)29-23-27-14-19(24)22(30-23)28-17-4-2-15(3-5-17)12-16-8-10-26-11-9-16/h2-11,13-14H,12H2,1H3,(H2,25,31,32)(H2,27,28,29,30).
What are the key properties of 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide?
5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide has a molecular weight of 480.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-4-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 68871275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).