tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate

C20H25N5O4S — CID 166509545

IUPACtert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NC(C)(C)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H25N5O4S/c1-19(2,3)29-18(26)24-30(27,28)25-20(4,5)14-8-6-13(7-9-14)16-15-10-11-21-17(15)23-12-22-16/h6-12,25H,1-5H3,(H,24,26)(H,21,22,23)
InChIKeyUWBJKWNMVHLIDD-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate

tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate (PubChem CID 166509545) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate
PubChem CID166509545
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Nametert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)NC(C)(C)c1ccc(-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H25N5O4S/c1-19(2,3)29-18(26)24-30(27,28)25-20(4,5)14-8-6-13(7-9-14)16-15-10-11-21-17(15)23-12-22-16/h6-12,25H,1-5H3,(H,24,26)(H,21,22,23)
InChIKeyUWBJKWNMVHLIDD-UHFFFAOYSA-N
XLogP3.22
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate (CID 166509545) is tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)NC(C)(C)c1ccc(-c2ncnc3[nH]ccc23)cc1.
What is the InChIKey of tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate?
The InChIKey is UWBJKWNMVHLIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-19(2,3)29-18(26)24-30(27,28)25-20(4,5)14-8-6-13(7-9-14)16-15-10-11-21-17(15)23-12-22-16/h6-12,25H,1-5H3,(H,24,26)(H,21,22,23).
What are the key properties of tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate?
tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate has a molecular weight of 431.52 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]propan-2-ylsulfamoyl]carbamate is sourced from PubChem (CID 166509545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).