tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H38N8O4 — CID 67355723

IUPACtert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C30H38N8O4/c1-30(2,3)42-29(41)37-17-21-13-22(37)16-36(21)26(39)18-10-11-24(31-14-18)33-28-32-15-19-12-23(27(40)35(4)5)38(25(19)34-28)20-8-6-7-9-20/h10-12,14-15,20-22H,6-9,13,16-17H2,1-5H3,(H,31,32,33,34)/t21-,22-/m1/s1
InChIKeySOQIWANRSPAFOH-FGZHOGPDSA-N
MW574.69 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67355723) has the molecular formula C30H38N8O4 and a molecular weight of 574.69 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67355723
Molecular FormulaC30H38N8O4
Molecular Weight574.69 g/mol
Exact Mass574.30
IUPAC Nametert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
InChIInChI=1S/C30H38N8O4/c1-30(2,3)42-29(41)37-17-21-13-22(37)16-36(21)26(39)18-10-11-24(31-14-18)33-28-32-15-19-12-23(27(40)35(4)5)38(25(19)34-28)20-8-6-7-9-20/h10-12,14-15,20-22H,6-9,13,16-17H2,1-5H3,(H,31,32,33,34)/t21-,22-/m1/s1
InChIKeySOQIWANRSPAFOH-FGZHOGPDSA-N
XLogP4.22
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67355723) is tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@H]5C[C@@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.
What is the InChIKey of tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SOQIWANRSPAFOH-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H38N8O4/c1-30(2,3)42-29(41)37-17-21-13-22(37)16-36(21)26(39)18-10-11-24(31-14-18)33-28-32-15-19-12-23(27(40)35(4)5)38(25(19)34-28)20-8-6-7-9-20/h10-12,14-15,20-22H,6-9,13,16-17H2,1-5H3,(H,31,32,33,34)/t21-,22-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 574.69 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67355723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).