N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide

C23H22FN7O4S2 — CID 24743804

IUPACN-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)c4cccnc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H22FN7O4S2/c1-15-4-7-18(11-21(15)36(25,32)33)30-23-27-14-20(24)22(31-23)29-17-8-5-16(6-9-17)12-28-37(34,35)19-3-2-10-26-13-19/h2-11,13-14,28H,12H2,1H3,(H2,25,32,33)(H2,27,29,30,31)
InChIKeyXRFBFBNROZBPTE-UHFFFAOYSA-N
MW543.61 g/mol
LogP2.93
Rot. Bonds9

About N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide

N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide (PubChem CID 24743804) has the molecular formula C23H22FN7O4S2 and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide
PubChem CID24743804
Molecular FormulaC23H22FN7O4S2
Molecular Weight543.61 g/mol
Exact Mass543.12
IUPAC NameN-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide
SMILESCc1ccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)c4cccnc4)cc3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C23H22FN7O4S2/c1-15-4-7-18(11-21(15)36(25,32)33)30-23-27-14-20(24)22(31-23)29-17-8-5-16(6-9-17)12-28-37(34,35)19-3-2-10-26-13-19/h2-11,13-14,28H,12H2,1H3,(H2,25,32,33)(H2,27,29,30,31)
InChIKeyXRFBFBNROZBPTE-UHFFFAOYSA-N
XLogP2.93
TPSA169.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
The IUPAC name of N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide (CID 24743804) is N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide is Cc1ccc(Nc2ncc(F)c(Nc3ccc(CNS(=O)(=O)c4cccnc4)cc3)n2)cc1S(N)(=O)=O.
What is the InChIKey of N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
The InChIKey is XRFBFBNROZBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O4S2/c1-15-4-7-18(11-21(15)36(25,32)33)30-23-27-14-20(24)22(31-23)29-17-8-5-16(6-9-17)12-28-37(34,35)19-3-2-10-26-13-19/h2-11,13-14,28H,12H2,1H3,(H2,25,32,33)(H2,27,29,30,31).
What are the key properties of N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide?
N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide has a molecular weight of 543.61 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 24743804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).