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

C26H35Cl2N7O3 — CID 66869237

IUPACethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)C(c1cc(N2CCN(C)CC2)ncc1Cl)C(C(N)=O)c1cc(N2CCN(C)CC2)ncc1Cl
InChIInChI=1S/C26H35Cl2N7O3/c1-4-38-26(37)24(18-14-22(31-16-20(18)28)35-11-7-33(3)8-12-35)23(25(29)36)17-13-21(30-15-19(17)27)34-9-5-32(2)6-10-34/h13-16,23-24H,4-12H2,1-3H3,(H2,29,36)
InChIKeyCGOSGCPCUTZQJZ-UHFFFAOYSA-N
MW564.52 g/mol
LogP2.20
Rot. Bonds8

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

ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate (PubChem CID 66869237) has the molecular formula C26H35Cl2N7O3 and a molecular weight of 564.52 g/mol. Its IUPAC name is ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
PubChem CID66869237
Molecular FormulaC26H35Cl2N7O3
Molecular Weight564.52 g/mol
Exact Mass563.22
IUPAC Nameethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate
SMILESCCOC(=O)C(c1cc(N2CCN(C)CC2)ncc1Cl)C(C(N)=O)c1cc(N2CCN(C)CC2)ncc1Cl
InChIInChI=1S/C26H35Cl2N7O3/c1-4-38-26(37)24(18-14-22(31-16-20(18)28)35-11-7-33(3)8-12-35)23(25(29)36)17-13-21(30-15-19(17)27)34-9-5-32(2)6-10-34/h13-16,23-24H,4-12H2,1-3H3,(H2,29,36)
InChIKeyCGOSGCPCUTZQJZ-UHFFFAOYSA-N
XLogP2.20
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-amino-2,3-bis[5-chloro-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 ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The IUPAC name of ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate (CID 66869237) is ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate is CCOC(=O)C(c1cc(N2CCN(C)CC2)ncc1Cl)C(C(N)=O)c1cc(N2CCN(C)CC2)ncc1Cl.
What is the InChIKey of ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
The InChIKey is CGOSGCPCUTZQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N7O3/c1-4-38-26(37)24(18-14-22(31-16-20(18)28)35-11-7-33(3)8-12-35)23(25(29)36)17-13-21(30-15-19(17)27)34-9-5-32(2)6-10-34/h13-16,23-24H,4-12H2,1-3H3,(H2,29,36).
What are the key properties of ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate?
ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate has a molecular weight of 564.52 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2,3-bis[5-chloro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-4-oxobutanoate is sourced from PubChem (CID 66869237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).