tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate

C34H38N8O5 — CID 67355455

IUPACtert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC6CCC(C5)N6C(=O)OC(C)(C)C)OC4=O)cn3)nc2n1-c1ccccc1
InChIInChI=1S/C34H38N8O5/c1-33(2,3)46-32(45)41-23-11-12-24(41)17-34(16-23)20-40(31(44)47-34)25-13-14-27(35-19-25)37-30-36-18-21-15-26(29(43)39(4)5)42(28(21)38-30)22-9-7-6-8-10-22/h6-10,13-15,18-19,23-24H,11-12,16-17,20H2,1-5H3,(H,35,36,37,38)
InChIKeyBNXHBARKAVZFII-UHFFFAOYSA-N
MW638.73 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate

tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate (PubChem CID 67355455) has the molecular formula C34H38N8O5 and a molecular weight of 638.73 g/mol. Its IUPAC name is tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
PubChem CID67355455
Molecular FormulaC34H38N8O5
Molecular Weight638.73 g/mol
Exact Mass638.30
IUPAC Nametert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate
SMILESCN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC6CCC(C5)N6C(=O)OC(C)(C)C)OC4=O)cn3)nc2n1-c1ccccc1
InChIInChI=1S/C34H38N8O5/c1-33(2,3)46-32(45)41-23-11-12-24(41)17-34(16-23)20-40(31(44)47-34)25-13-14-27(35-19-25)37-30-36-18-21-15-26(29(43)39(4)5)42(28(21)38-30)22-9-7-6-8-10-22/h6-10,13-15,18-19,23-24H,11-12,16-17,20H2,1-5H3,(H,35,36,37,38)
InChIKeyBNXHBARKAVZFII-UHFFFAOYSA-N
XLogP5.52
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate (CID 67355455) is tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5(CC6CCC(C5)N6C(=O)OC(C)(C)C)OC4=O)cn3)nc2n1-c1ccccc1.
What is the InChIKey of tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
The InChIKey is BNXHBARKAVZFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O5/c1-33(2,3)46-32(45)41-23-11-12-24(41)17-34(16-23)20-40(31(44)47-34)25-13-14-27(35-19-25)37-30-36-18-21-15-26(29(43)39(4)5)42(28(21)38-30)22-9-7-6-8-10-22/h6-10,13-15,18-19,23-24H,11-12,16-17,20H2,1-5H3,(H,35,36,37,38).
What are the key properties of tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate?
tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate has a molecular weight of 638.73 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[6-(dimethylcarbamoyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2-oxospiro[1,3-oxazolidine-5,3'-8-azabicyclo[3.2.1]octane]-8'-carboxylate is sourced from PubChem (CID 67355455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).