tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate

C34H44N8O4 — CID 86686654

IUPACtert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H44N8O4/c1-33(2,3)46-32(45)41-23-10-11-24(41)16-34(15-23)17-28(43)40(20-34)25-12-13-27(35-19-25)37-31-36-18-21-14-26(30(44)39(4)5)42(29(21)38-31)22-8-6-7-9-22/h12-14,18-19,22-24H,6-11,15-17,20H2,1-5H3,(H,35,36,37,38)
InChIKeyASQYESNEKNOSJZ-UHFFFAOYSA-N
MW628.78 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate

tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate (PubChem CID 86686654) has the molecular formula C34H44N8O4 and a molecular weight of 628.78 g/mol. Its IUPAC name is tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate
PubChem CID86686654
Molecular FormulaC34H44N8O4
Molecular Weight628.78 g/mol
Exact Mass628.35
IUPAC Nametert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C34H44N8O4/c1-33(2,3)46-32(45)41-23-10-11-24(41)16-34(15-23)17-28(43)40(20-34)25-12-13-27(35-19-25)37-31-36-18-21-14-26(30(44)39(4)5)42(29(21)38-31)22-8-6-7-9-22/h12-14,18-19,22-24H,6-11,15-17,20H2,1-5H3,(H,35,36,37,38)
InChIKeyASQYESNEKNOSJZ-UHFFFAOYSA-N
XLogP5.67
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate?
The IUPAC name of tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate (CID 86686654) is tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate.
What is the SMILES notation for tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate?
The canonical SMILES for tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC4=O)CC4CCC(C5)N4C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.
What is the InChIKey of tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate?
The InChIKey is ASQYESNEKNOSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N8O4/c1-33(2,3)46-32(45)41-23-10-11-24(41)16-34(15-23)17-28(43)40(20-34)25-12-13-27(35-19-25)37-31-36-18-21-14-26(30(44)39(4)5)42(29(21)38-31)22-8-6-7-9-22/h12-14,18-19,22-24H,6-11,15-17,20H2,1-5H3,(H,35,36,37,38).
What are the key properties of tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate?
tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate has a molecular weight of 628.78 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-pyrrolidine]-8-carboxylate is sourced from PubChem (CID 86686654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).