4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide

C42H51F2N9O5 — CID 172592217

IUPAC4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
SMILESO=C1CC[C@H](Nc2ccc(N3CCN(C4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C42H51F2N9O5/c43-33-24-30(46-35-14-16-37(54)49-40(35)56)11-15-36(33)52-20-18-51(19-21-52)31-12-5-26(6-13-31)39(55)47-28-7-9-29(10-8-28)48-41-45-25-34(44)38(50-41)27-3-1-4-32(23-27)53-17-2-22-58-42(53)57/h1,3-4,11,15,23-26,28-29,31,35,46H,2,5-10,12-14,16-22H2,(H,47,55)(H,45,48,50)(H,49,54,56)/t26?,28?,29?,31?,35-/m0/s1
InChIKeyMHHCMPKLPCAKFE-WXRHXFJPSA-N
MW799.92 g/mol
LogP5.21
Rot. Bonds10

About 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide

4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide (PubChem CID 172592217) has the molecular formula C42H51F2N9O5 and a molecular weight of 799.92 g/mol. Its IUPAC name is 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
PubChem CID172592217
Molecular FormulaC42H51F2N9O5
Molecular Weight799.92 g/mol
Exact Mass799.40
IUPAC Name4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide
SMILESO=C1CC[C@H](Nc2ccc(N3CCN(C4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C42H51F2N9O5/c43-33-24-30(46-35-14-16-37(54)49-40(35)56)11-15-36(33)52-20-18-51(19-21-52)31-12-5-26(6-13-31)39(55)47-28-7-9-29(10-8-28)48-41-45-25-34(44)38(50-41)27-3-1-4-32(23-27)53-17-2-22-58-42(53)57/h1,3-4,11,15,23-26,28-29,31,35,46H,2,5-10,12-14,16-22H2,(H,47,55)(H,45,48,50)(H,49,54,56)/t26?,28?,29?,31?,35-/m0/s1
InChIKeyMHHCMPKLPCAKFE-WXRHXFJPSA-N
XLogP5.21
TPSA161.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide 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 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide (CID 172592217) is 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide is O=C1CC[C@H](Nc2ccc(N3CCN(C4CCC(C(=O)NC5CCC(Nc6ncc(F)c(-c7cccc(N8CCCOC8=O)c7)n6)CC5)CC4)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?
The InChIKey is MHHCMPKLPCAKFE-WXRHXFJPSA-N. The full InChI is InChI=1S/C42H51F2N9O5/c43-33-24-30(46-35-14-16-37(54)49-40(35)56)11-15-36(33)52-20-18-51(19-21-52)31-12-5-26(6-13-31)39(55)47-28-7-9-29(10-8-28)48-41-45-25-34(44)38(50-41)27-3-1-4-32(23-27)53-17-2-22-58-42(53)57/h1,3-4,11,15,23-26,28-29,31,35,46H,2,5-10,12-14,16-22H2,(H,47,55)(H,45,48,50)(H,49,54,56)/t26?,28?,29?,31?,35-/m0/s1.
What are the key properties of 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide?
4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 799.92 g/mol, XLogP of 5.21, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperazin-1-yl]-N-[4-[[5-fluoro-4-[3-(2-oxo-1,3-oxazinan-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 172592217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).