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

C32H42N8O4 — CID 67354533

IUPACtert-butyl 5-[6-[[7-cycloheptyl-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)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCCC1
InChIInChI=1S/C32H42N8O4/c1-32(2,3)44-31(43)39-19-23-15-24(39)18-38(23)28(41)20-12-13-26(33-16-20)35-30-34-17-21-14-25(29(42)37(4)5)40(27(21)36-30)22-10-8-6-7-9-11-22/h12-14,16-17,22-24H,6-11,15,18-19H2,1-5H3,(H,33,34,35,36)
InChIKeyYXVQFQBJUDOWAS-UHFFFAOYSA-N
MW602.74 g/mol
LogP5.00
Rot. Bonds5

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

tert-butyl 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67354533) has the molecular formula C32H42N8O4 and a molecular weight of 602.74 g/mol. Its IUPAC name is tert-butyl 5-[6-[[7-cycloheptyl-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 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67354533
Molecular FormulaC32H42N8O4
Molecular Weight602.74 g/mol
Exact Mass602.33
IUPAC Nametert-butyl 5-[6-[[7-cycloheptyl-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)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCCC1
InChIInChI=1S/C32H42N8O4/c1-32(2,3)44-31(43)39-19-23-15-24(39)18-38(23)28(41)20-12-13-26(33-16-20)35-30-34-17-21-14-25(29(42)37(4)5)40(27(21)36-30)22-10-8-6-7-9-11-22/h12-14,16-17,22-24H,6-11,15,18-19H2,1-5H3,(H,33,34,35,36)
InChIKeyYXVQFQBJUDOWAS-UHFFFAOYSA-N
XLogP5.00
TPSA125.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[6-[[7-cycloheptyl-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 5-[6-[[7-cycloheptyl-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 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 67354533) is tert-butyl 5-[6-[[7-cycloheptyl-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 5-[6-[[7-cycloheptyl-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 5-[6-[[7-cycloheptyl-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)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCCC1.
What is the InChIKey of tert-butyl 5-[6-[[7-cycloheptyl-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 YXVQFQBJUDOWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O4/c1-32(2,3)44-31(43)39-19-23-15-24(39)18-38(23)28(41)20-12-13-26(33-16-20)35-30-34-17-21-14-25(29(42)37(4)5)40(27(21)36-30)22-10-8-6-7-9-11-22/h12-14,16-17,22-24H,6-11,15,18-19H2,1-5H3,(H,33,34,35,36).
What are the key properties of tert-butyl 5-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[6-[[7-cycloheptyl-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 602.74 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-[[7-cycloheptyl-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 67354533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).