tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate

C28H41N7O3 — CID 66869312

IUPACtert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate
SMILESCN1CCN(c2cncc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3cncc(N4CCN(C)CC4)c3)c2)CC1
InChIInChI=1S/C28H41N7O3/c1-28(2,3)38-27(37)25(21-15-23(19-31-17-21)35-12-8-33(5)9-13-35)24(26(29)36)20-14-22(18-30-16-20)34-10-6-32(4)7-11-34/h14-19,24-25H,6-13H2,1-5H3,(H2,29,36)
InChIKeyQHURMZFRZBPOMX-UHFFFAOYSA-N
MW523.68 g/mol
LogP1.67
Rot. Bonds7

About tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate

tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate (PubChem CID 66869312) 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[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate
PubChem CID66869312
Molecular FormulaC28H41N7O3
Molecular Weight523.68 g/mol
Exact Mass523.33
IUPAC Nametert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate
SMILESCN1CCN(c2cncc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3cncc(N4CCN(C)CC4)c3)c2)CC1
InChIInChI=1S/C28H41N7O3/c1-28(2,3)38-27(37)25(21-15-23(19-31-17-21)35-12-8-33(5)9-13-35)24(26(29)36)20-14-22(18-30-16-20)34-10-6-32(4)7-11-34/h14-19,24-25H,6-13H2,1-5H3,(H2,29,36)
InChIKeyQHURMZFRZBPOMX-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[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
CID 66869311
5-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid;trihydrochloride
CID 90489074
(4-methylpiperazin-1-yl)-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]methanone
CID 109230061
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide;2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetic acid
CID 140529582
1-tert-butyl-4-(5-propan-2-yl-3-pyridinyl)piperazine
CID 58563498
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
(4-methylpiperazin-1-yl)-(5-piperidin-1-yl-3-pyridinyl)methanone
CID 109226454
CID 162410126
CID 162410126
tert-butyl N-[9-chloro-8-(4-methylpiperazin-1-yl)purin-2-yl]carbamate
CID 151377326
tert-butyl 2-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 169356250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate (CID 66869312) is tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate is CN1CCN(c2cncc(C(C(N)=O)C(C(=O)OC(C)(C)C)c3cncc(N4CCN(C)CC4)c3)c2)CC1.
What is the InChIKey of tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate?
The InChIKey is QHURMZFRZBPOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O3/c1-28(2,3)38-27(37)25(21-15-23(19-31-17-21)35-12-8-33(5)9-13-35)24(26(29)36)20-14-22(18-30-16-20)34-10-6-32(4)7-11-34/h14-19,24-25H,6-13H2,1-5H3,(H2,29,36).
What are the key properties of tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate?
tert-butyl 4-amino-2,3-bis[5-(4-methylpiperazin-1-yl)-3-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[5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 66869312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).