tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

C26H35N5O3 — CID 158542724

IUPACtert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(N4CCNCC4)cc3)nc12.CC(C)(C)OC=O
InChIInChI=1S/C21H25N5O.C5H10O2/c1-21(2,3)19(27)16-12-23-20-18(16)25-17(13-24-20)14-4-6-15(7-5-14)26-10-8-22-9-11-26;1-5(2,3)7-4-6/h4-7,12-13,22H,8-11H2,1-3H3,(H,23,24);4H,1-3H3
InChIKeyHOSNSDBXIJNIFZ-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one

tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (PubChem CID 158542724) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Nametert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
PubChem CID158542724
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Nametert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
SMILESCC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(N4CCNCC4)cc3)nc12.CC(C)(C)OC=O
InChIInChI=1S/C21H25N5O.C5H10O2/c1-21(2,3)19(27)16-12-23-20-18(16)25-17(13-24-20)14-4-6-15(7-5-14)26-10-8-22-9-11-26;1-5(2,3)7-4-6/h4-7,12-13,22H,8-11H2,1-3H3,(H,23,24);4H,1-3H3
InChIKeyHOSNSDBXIJNIFZ-UHFFFAOYSA-N
XLogP4.22
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The IUPAC name of tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one (CID 158542724) is tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The canonical SMILES for tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is CC(C)(C)C(=O)c1c[nH]c2ncc(-c3ccc(N4CCNCC4)cc3)nc12.CC(C)(C)OC=O.
What is the InChIKey of tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
The InChIKey is HOSNSDBXIJNIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.C5H10O2/c1-21(2,3)19(27)16-12-23-20-18(16)25-17(13-24-20)14-4-6-15(7-5-14)26-10-8-22-9-11-26;1-5(2,3)7-4-6/h4-7,12-13,22H,8-11H2,1-3H3,(H,23,24);4H,1-3H3.
What are the key properties of tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one?
tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one has a molecular weight of 465.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2,2-dimethyl-1-[2-(4-piperazin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 158542724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).