3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol

C21H21FN6O3S — CID 24752712

IUPAC3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C21H21FN6O3S/c1-32(30,31)15-6-2-5-14(11-15)25-21-23-13-17(22)20(26-21)28(9-4-10-29)19-8-3-7-18-16(19)12-24-27-18/h2-3,5-8,11-13,29H,4,9-10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyBMLDNZWEUZBLLX-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.16
Rot. Bonds8

About 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol

3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (PubChem CID 24752712) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
PubChem CID24752712
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
SMILESCS(=O)(=O)c1cccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)c1
InChIInChI=1S/C21H21FN6O3S/c1-32(30,31)15-6-2-5-14(11-15)25-21-23-13-17(22)20(26-21)28(9-4-10-29)19-8-3-7-18-16(19)12-24-27-18/h2-3,5-8,11-13,29H,4,9-10H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyBMLDNZWEUZBLLX-UHFFFAOYSA-N
XLogP3.16
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol (CID 24752712) is 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is CS(=O)(=O)c1cccc(Nc2ncc(F)c(N(CCCO)c3cccc4[nH]ncc34)n2)c1.
What is the InChIKey of 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
The InChIKey is BMLDNZWEUZBLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-32(30,31)15-6-2-5-14(11-15)25-21-23-13-17(22)20(26-21)28(9-4-10-29)19-8-3-7-18-16(19)12-24-27-18/h2-3,5-8,11-13,29H,4,9-10H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol?
3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol has a molecular weight of 456.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(3-methylsulfonylanilino)pyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol is sourced from PubChem (CID 24752712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).