tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

C23H27ClFN5O4S — CID 56646798

IUPACtert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1
InChIInChI=1S/C23H27ClFN5O4S/c1-23(2,3)34-22(31)29-9-7-14(8-10-29)30-12-17(25)19-20(26-13-27-21(19)30)28-18-6-5-15(11-16(18)24)35(4,32)33/h5-6,11-14H,7-10H2,1-4H3,(H,26,27,28)
InChIKeyHIFQIYOJDZCDBG-UHFFFAOYSA-N
MW524.02 g/mol
LogP4.94
Rot. Bonds4

About tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 56646798) has the molecular formula C23H27ClFN5O4S and a molecular weight of 524.02 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID56646798
Molecular FormulaC23H27ClFN5O4S
Molecular Weight524.02 g/mol
Exact Mass523.15
IUPAC Nametert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1
InChIInChI=1S/C23H27ClFN5O4S/c1-23(2,3)34-22(31)29-9-7-14(8-10-29)30-12-17(25)19-20(26-13-27-21(19)30)28-18-6-5-15(11-16(18)24)35(4,32)33/h5-6,11-14H,7-10H2,1-4H3,(H,26,27,28)
InChIKeyHIFQIYOJDZCDBG-UHFFFAOYSA-N
XLogP4.94
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)piperidine-1-carboxylate
CID 11751802
4-[4-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 57544434
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592414
4-[4-(4-Methanesulfonyl-phenylamino)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 53257791
Propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 58017008
Tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 24898534
4-[4-(2-Fluoro-4-methanesulfonyl-phenylamino)-pyrazolo[3,4-d]pyrimidin-1-yl]-piperidine-1-carboxylic acid isopropyl ester
CID 25122525
Propan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44621960
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44621962
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 44622464
2,2-Dimethylpropyl 4-[4-(2-fluoro-4-methylsulfonylanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44622618
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-3-methylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44622761

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 56646798) is tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(F)c3c(Nc4ccc(S(C)(=O)=O)cc4Cl)ncnc32)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is HIFQIYOJDZCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O4S/c1-23(2,3)34-22(31)29-9-7-14(8-10-29)30-12-17(25)19-20(26-13-27-21(19)30)28-18-6-5-15(11-16(18)24)35(4,32)33/h5-6,11-14H,7-10H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 524.02 g/mol, XLogP of 4.94, 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-chloro-4-methylsulfonylanilino)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56646798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).