tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate

C31H36F2N6O5 — CID 137399332

IUPACtert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4ccc(C(=O)NC5CCOCC5)cc4OC(F)F)n3)cnc21
InChIInChI=1S/C31H36F2N6O5/c1-30(2,3)44-29(41)39-17-31(4,5)21-14-19(16-35-25(21)39)22-8-11-34-28(37-22)38-23-7-6-18(15-24(23)43-27(32)33)26(40)36-20-9-12-42-13-10-20/h6-8,11,14-16,20,27H,9-10,12-13,17H2,1-5H3,(H,36,40)(H,34,37,38)
InChIKeyBIMJUSCKZJCUSS-UHFFFAOYSA-N
MW610.66 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate

tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (PubChem CID 137399332) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
PubChem CID137399332
Molecular FormulaC31H36F2N6O5
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC Nametert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4ccc(C(=O)NC5CCOCC5)cc4OC(F)F)n3)cnc21
InChIInChI=1S/C31H36F2N6O5/c1-30(2,3)44-29(41)39-17-31(4,5)21-14-19(16-35-25(21)39)22-8-11-34-28(37-22)38-23-7-6-18(15-24(23)43-27(32)33)26(40)36-20-9-12-42-13-10-20/h6-8,11,14-16,20,27H,9-10,12-13,17H2,1-5H3,(H,36,40)(H,34,37,38)
InChIKeyBIMJUSCKZJCUSS-UHFFFAOYSA-N
XLogP5.83
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate (CID 137399332) is tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C)c2cc(-c3ccnc(Nc4ccc(C(=O)NC5CCOCC5)cc4OC(F)F)n3)cnc21.
What is the InChIKey of tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
The InChIKey is BIMJUSCKZJCUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-30(2,3)44-29(41)39-17-31(4,5)21-14-19(16-35-25(21)39)22-8-11-34-28(37-22)38-23-7-6-18(15-24(23)43-27(32)33)26(40)36-20-9-12-42-13-10-20/h6-8,11,14-16,20,27H,9-10,12-13,17H2,1-5H3,(H,36,40)(H,34,37,38).
What are the key properties of tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate?
tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate has a molecular weight of 610.66 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-[2-(difluoromethoxy)-4-(oxan-4-ylcarbamoyl)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-pyrrolo[2,3-b]pyridine-1-carboxylate is sourced from PubChem (CID 137399332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).