tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate

C28H41N7O3 — CID 66869296

IUPACtert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
SMILESCN1CCN(c2cc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3ccnc(N4CCN(C)CC4)c3)ccn2)CC1
InChIInChI=1S/C28H41N7O3/c1-28(2,3)38-27(37)25(21-7-9-31-23(19-21)35-16-12-33(5)13-17-35)24(26(29)36)20-6-8-30-22(18-20)34-14-10-32(4)11-15-34/h6-9,18-19,24-25H,10-17H2,1-5H3,(H2,29,36)
InChIKeyOJNIINCENSIPLG-UHFFFAOYSA-N
MW523.68 g/mol
LogP1.67
Rot. Bonds7

About tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate

tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate (PubChem CID 66869296) has the molecular formula C28H41N7O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
PubChem CID66869296
Molecular FormulaC28H41N7O3
Molecular Weight523.68 g/mol
Exact Mass523.33
IUPAC Nametert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
SMILESCN1CCN(c2cc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3ccnc(N4CCN(C)CC4)c3)ccn2)CC1
InChIInChI=1S/C28H41N7O3/c1-28(2,3)38-27(37)25(21-7-9-31-23(19-21)35-16-12-33(5)13-17-35)24(26(29)36)20-6-8-30-22(18-20)34-14-10-32(4)11-15-34/h6-9,18-19,24-25H,10-17H2,1-5H3,(H2,29,36)
InChIKeyOJNIINCENSIPLG-UHFFFAOYSA-N
XLogP1.67
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate (CID 66869296) is tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate is CN1CCN(c2cc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3ccnc(N4CCN(C)CC4)c3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The InChIKey is OJNIINCENSIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-28(2,3)38-27(37)25(21-7-9-31-23(19-21)35-16-12-33(5)13-17-35)24(26(29)36)20-6-8-30-22(18-20)34-14-10-32(4)11-15-34/h6-9,18-19,24-25H,10-17H2,1-5H3,(H2,29,36).
What are the key properties of tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate has a molecular weight of 523.68 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2,3-bis[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 66869296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).