propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C23H32FN5O4S — CID 11555005

IUPACpropan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H32FN5O4S/c1-5-28(14-17-8-10-29(11-9-17)23(30)33-16(2)3)22-13-21(25-15-26-22)27-20-7-6-18(12-19(20)24)34(4,31)32/h6-7,12-13,15-17H,5,8-11,14H2,1-4H3,(H,25,26,27)
InChIKeyAUGNGWPXCWDUTA-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.85
Rot. Bonds8

About propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 11555005) has the molecular formula C23H32FN5O4S and a molecular weight of 493.61 g/mol. Its IUPAC name is propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID11555005
Molecular FormulaC23H32FN5O4S
Molecular Weight493.61 g/mol
Exact Mass493.22
IUPAC Namepropan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H32FN5O4S/c1-5-28(14-17-8-10-29(11-9-17)23(30)33-16(2)3)22-13-21(25-15-26-22)27-20-7-6-18(12-19(20)24)34(4,31)32/h6-7,12-13,15-17H,5,8-11,14H2,1-4H3,(H,25,26,27)
InChIKeyAUGNGWPXCWDUTA-UHFFFAOYSA-N
XLogP3.85
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 11555005) is propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCN(CC1CCN(C(=O)OC(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1.
What is the InChIKey of propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is AUGNGWPXCWDUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O4S/c1-5-28(14-17-8-10-29(11-9-17)23(30)33-16(2)3)22-13-21(25-15-26-22)27-20-7-6-18(12-19(20)24)34(4,31)32/h6-7,12-13,15-17H,5,8-11,14H2,1-4H3,(H,25,26,27).
What are the key properties of propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11555005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).