3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

C33H41ClN8O2S — CID 166112401

IUPAC3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC1(NCC2CCN(c3ccc(C4CCC(=O)NC4=O)cc3)CC2)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C33H41ClN8O2S/c1-33(13-17-42(18-14-33)27-20-37-32(30(36)39-27)45-26-4-2-3-25(35)29(26)34)38-19-21-11-15-41(16-12-21)23-7-5-22(6-8-23)24-9-10-28(43)40-31(24)44/h2-8,20-21,24,38H,9-19,35H2,1H3,(H2,36,39)(H,40,43,44)
InChIKeyXWADEAOLKSCYOQ-UHFFFAOYSA-N
MW649.27 g/mol
LogP4.83
Rot. Bonds8

About 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 166112401) has the molecular formula C33H41ClN8O2S and a molecular weight of 649.27 g/mol. Its IUPAC name is 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
PubChem CID166112401
Molecular FormulaC33H41ClN8O2S
Molecular Weight649.27 g/mol
Exact Mass648.28
IUPAC Name3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione
SMILESCC1(NCC2CCN(c3ccc(C4CCC(=O)NC4=O)cc3)CC2)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1
InChIInChI=1S/C33H41ClN8O2S/c1-33(13-17-42(18-14-33)27-20-37-32(30(36)39-27)45-26-4-2-3-25(35)29(26)34)38-19-21-11-15-41(16-12-21)23-7-5-22(6-8-23)24-9-10-28(43)40-31(24)44/h2-8,20-21,24,38H,9-19,35H2,1H3,(H2,36,39)(H,40,43,44)
InChIKeyXWADEAOLKSCYOQ-UHFFFAOYSA-N
XLogP4.83
TPSA142.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.27
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione 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 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 166112401) is 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is CC1(NCC2CCN(c3ccc(C4CCC(=O)NC4=O)cc3)CC2)CCN(c2cnc(Sc3cccc(N)c3Cl)c(N)n2)CC1.
What is the InChIKey of 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
The InChIKey is XWADEAOLKSCYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41ClN8O2S/c1-33(13-17-42(18-14-33)27-20-37-32(30(36)39-27)45-26-4-2-3-25(35)29(26)34)38-19-21-11-15-41(16-12-21)23-7-5-22(6-8-23)24-9-10-28(43)40-31(24)44/h2-8,20-21,24,38H,9-19,35H2,1H3,(H2,36,39)(H,40,43,44).
What are the key properties of 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione?
3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 649.27 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[[1-[6-amino-5-(3-amino-2-chlorophenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]amino]methyl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 166112401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).