tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate

C26H34BN5O5 — CID 168923505

IUPACtert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2nc(N3CCOCC3)nc(-c3ccncc3)c21
InChIInChI=1S/C26H34BN5O5/c1-24(2,3)35-23(33)32-16-18(27-36-25(4,5)26(6,7)37-27)20-21(32)19(17-8-10-28-11-9-17)29-22(30-20)31-12-14-34-15-13-31/h8-11,16H,12-15H2,1-7H3
InChIKeyXLPLZHOFPJEZBF-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate

tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (PubChem CID 168923505) has the molecular formula C26H34BN5O5 and a molecular weight of 507.40 g/mol. Its IUPAC name is tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
PubChem CID168923505
Molecular FormulaC26H34BN5O5
Molecular Weight507.40 g/mol
Exact Mass507.27
IUPAC Nametert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2nc(N3CCOCC3)nc(-c3ccncc3)c21
InChIInChI=1S/C26H34BN5O5/c1-24(2,3)35-23(33)32-16-18(27-36-25(4,5)26(6,7)37-27)20-21(32)19(17-8-10-28-11-9-17)29-22(30-20)31-12-14-34-15-13-31/h8-11,16H,12-15H2,1-7H3
InChIKeyXLPLZHOFPJEZBF-UHFFFAOYSA-N
XLogP3.41
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The IUPAC name of tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate (CID 168923505) is tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The canonical SMILES for tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2nc(N3CCOCC3)nc(-c3ccncc3)c21.
What is the InChIKey of tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
The InChIKey is XLPLZHOFPJEZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BN5O5/c1-24(2,3)35-23(33)32-16-18(27-36-25(4,5)26(6,7)37-27)20-21(32)19(17-8-10-28-11-9-17)29-22(30-20)31-12-14-34-15-13-31/h8-11,16H,12-15H2,1-7H3.
What are the key properties of tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate?
tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate has a molecular weight of 507.40 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-morpholin-4-yl-4-pyridin-4-yl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 168923505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).