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

C23H28FN5O4S — CID 56592412

IUPACtert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)29-9-7-14(8-10-29)16-12-25-20-19(16)26-13-27-21(20)28-18-6-5-15(11-17(18)24)34(4,31)32/h5-6,11-14,25H,7-10H2,1-4H3,(H,26,27,28)
InChIKeyPTNZULVESMEULN-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.36
Rot. Bonds4

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

tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 56592412) 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)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID56592412
Molecular FormulaC23H28FN5O4S
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC Nametert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1
InChIInChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)29-9-7-14(8-10-29)16-12-25-20-19(16)26-13-27-21(20)28-18-6-5-15(11-17(18)24)34(4,31)32/h5-6,11-14,25H,7-10H2,1-4H3,(H,26,27,28)
InChIKeyPTNZULVESMEULN-UHFFFAOYSA-N
XLogP4.36
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-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)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate (CID 56592412) is tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3c(Nc4ccc(S(C)(=O)=O)cc4F)ncnc23)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is PTNZULVESMEULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O4S/c1-23(2,3)33-22(30)29-9-7-14(8-10-29)16-12-25-20-19(16)26-13-27-21(20)28-18-6-5-15(11-17(18)24)34(4,31)32/h5-6,11-14,25H,7-10H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56592412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).