3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide

C23H26FN7O3S — CID 10207136

IUPAC3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1Nc1ncc(F)c(N(C)c2ccc3c(C)[nH]nc3c2)n1
InChIInChI=1S/C23H26FN7O3S/c1-13(2)30-35(32,33)16-7-9-21(34-5)20(11-16)26-23-25-12-18(24)22(27-23)31(4)15-6-8-17-14(3)28-29-19(17)10-15/h6-13,30H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyHUFJHZSBLKYZBE-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.01
Rot. Bonds8

About 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide

3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 10207136) has the molecular formula C23H26FN7O3S and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID10207136
Molecular FormulaC23H26FN7O3S
Molecular Weight499.57 g/mol
Exact Mass499.18
IUPAC Name3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(C)C)cc1Nc1ncc(F)c(N(C)c2ccc3c(C)[nH]nc3c2)n1
InChIInChI=1S/C23H26FN7O3S/c1-13(2)30-35(32,33)16-7-9-21(34-5)20(11-16)26-23-25-12-18(24)22(27-23)31(4)15-6-8-17-14(3)28-29-19(17)10-15/h6-13,30H,1-5H3,(H,28,29)(H,25,26,27)
InChIKeyHUFJHZSBLKYZBE-UHFFFAOYSA-N
XLogP4.01
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide (CID 10207136) is 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)NC(C)C)cc1Nc1ncc(F)c(N(C)c2ccc3c(C)[nH]nc3c2)n1.
What is the InChIKey of 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is HUFJHZSBLKYZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3S/c1-13(2)30-35(32,33)16-7-9-21(34-5)20(11-16)26-23-25-12-18(24)22(27-23)31(4)15-6-8-17-14(3)28-29-19(17)10-15/h6-13,30H,1-5H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide?
3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 499.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[methyl-(3-methyl-2H-indazol-6-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 10207136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).