tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C23H28FN5O4S — CID 44621962

IUPACtert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-10-7-15(8-11-28)29-12-9-17-20(25-14-26-21(17)29)27-19-6-5-16(13-18(19)24)34(4,31)32/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H,25,26,27)
InChIKeyUMAOKYWIINPPLC-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 44621962) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID44621962
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-10-7-15(8-11-28)29-12-9-17-20(25-14-26-21(17)29)27-19-6-5-16(13-18(19)24)34(4,31)32/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H,25,26,27)
InChIKeyUMAOKYWIINPPLC-UHFFFAOYSA-N
XLogP4.29
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 44621962) is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2ccc3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is UMAOKYWIINPPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)28-10-7-15(8-11-28)29-12-9-17-20(25-14-26-21(17)29)27-19-6-5-16(13-18(19)24)34(4,31)32/h5-6,9,12-15H,7-8,10-11H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44621962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).