tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide

C28H43N7O3 — CID 162087129

IUPACtert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide
SMILESCN1CCN(c2cc(CC(=O)OC(C)(C)C)ccn2)CC1.CN1CCN(c2cc(CC(N)=O)ccn2)CC1
InChIInChI=1S/C16H25N3O2.C12H18N4O/c1-16(2,3)21-15(20)12-13-5-6-17-14(11-13)19-9-7-18(4)8-10-19;1-15-4-6-16(7-5-15)12-9-10(2-3-14-12)8-11(13)17/h5-6,11H,7-10,12H2,1-4H3;2-3,9H,4-8H2,1H3,(H2,13,17)
InChIKeyZDCPRKFLVSYQPD-UHFFFAOYSA-N
MW525.70 g/mol
LogP1.58
Rot. Bonds6

About tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide

tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide (PubChem CID 162087129) has the molecular formula C28H43N7O3 and a molecular weight of 525.70 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide
PubChem CID162087129
Molecular FormulaC28H43N7O3
Molecular Weight525.70 g/mol
Exact Mass525.34
IUPAC Nametert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide
SMILESCN1CCN(c2cc(CC(=O)OC(C)(C)C)ccn2)CC1.CN1CCN(c2cc(CC(N)=O)ccn2)CC1
InChIInChI=1S/C16H25N3O2.C12H18N4O/c1-16(2,3)21-15(20)12-13-5-6-17-14(11-13)19-9-7-18(4)8-10-19;1-15-4-6-16(7-5-15)12-9-10(2-3-14-12)8-11(13)17/h5-6,11H,7-10,12H2,1-4H3;2-3,9H,4-8H2,1H3,(H2,13,17)
InChIKeyZDCPRKFLVSYQPD-UHFFFAOYSA-N
XLogP1.58
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide with MolForge

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Related Compounds

methyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate
CID 67382772
tert-butyl 2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]acetate
CID 66869311
2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
4-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]piperazine-1-carboxamide
CID 155944201
1-(2-piperidin-1-yl-4-pyridinyl)propan-2-one
CID 83888257
1-methyl-4-(4-propyl-2-pyridinyl)piperazine
CID 145392081
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 119901458
(2R)-2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 119901488
2-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-2-phenylpropanamide
CID 120597553
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483
tert-butyl 4-[N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111041439
1-amino-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]cyclopropane-1-carboxamide;trihydrochloride
CID 119901457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide?
The IUPAC name of tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide (CID 162087129) is tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide.
What is the SMILES notation for tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide?
The canonical SMILES for tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide is CN1CCN(c2cc(CC(=O)OC(C)(C)C)ccn2)CC1.CN1CCN(c2cc(CC(N)=O)ccn2)CC1.
What is the InChIKey of tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide?
The InChIKey is ZDCPRKFLVSYQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C12H18N4O/c1-16(2,3)21-15(20)12-13-5-6-17-14(11-13)19-9-7-18(4)8-10-19;1-15-4-6-16(7-5-15)12-9-10(2-3-14-12)8-11(13)17/h5-6,11H,7-10,12H2,1-4H3;2-3,9H,4-8H2,1H3,(H2,13,17).
What are the key properties of tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide?
tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetate;2-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]acetamide is sourced from PubChem (CID 162087129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).