3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H44ClN8O8P — CID 160835816

IUPAC3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(NCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
InChIInChI=1S/C39H44ClN8O8P/c1-53-33-21-26(8-11-30(33)44-39-42-22-29(40)36(46-39)43-31-6-4-5-7-34(31)57(52,54-2)55-3)47-17-14-25(15-18-47)41-16-19-56-27-9-10-28-24(20-27)23-48(38(28)51)32-12-13-35(49)45-37(32)50/h4-11,20-22,25,32,41H,12-19,23H2,1-3H3,(H,45,49,50)(H2,42,43,44,46)
InChIKeySHJXKZLCZFRKPW-UHFFFAOYSA-N
MW819.26 g/mol
LogP5.14
Rot. Bonds15

About 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 160835816) has the molecular formula C39H44ClN8O8P and a molecular weight of 819.26 g/mol. Its IUPAC name is 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID160835816
Molecular FormulaC39H44ClN8O8P
Molecular Weight819.26 g/mol
Exact Mass818.27
IUPAC Name3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(NCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
InChIInChI=1S/C39H44ClN8O8P/c1-53-33-21-26(8-11-30(33)44-39-42-22-29(40)36(46-39)43-31-6-4-5-7-34(31)57(52,54-2)55-3)47-17-14-25(15-18-47)41-16-19-56-27-9-10-28-24(20-27)23-48(38(28)51)32-12-13-35(49)45-37(32)50/h4-11,20-22,25,32,41H,12-19,23H2,1-3H3,(H,45,49,50)(H2,42,43,44,46)
InChIKeySHJXKZLCZFRKPW-UHFFFAOYSA-N
XLogP5.14
TPSA185.58 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.26
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]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

Related Compounds

3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155400504
3-[7-[5-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162256334
3-[7-[8-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166059088
3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163282687
3-[7-[4-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155400478
3-[6-[5-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166059080
N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 175216226
4-[3-[3-[[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]propoxy]propylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351421
N-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]propanamide
CID 175197850
N-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylpropanamide
CID 175207790
3-[7-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hept-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163282738
3-[6-[3-[[4-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171094238

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 160835816) is 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(NCCOc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.
What is the InChIKey of 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SHJXKZLCZFRKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44ClN8O8P/c1-53-33-21-26(8-11-30(33)44-39-42-22-29(40)36(46-39)43-31-6-4-5-7-34(31)57(52,54-2)55-3)47-17-14-25(15-18-47)41-16-19-56-27-9-10-28-24(20-27)23-48(38(28)51)32-12-13-35(49)45-37(32)50/h4-11,20-22,25,32,41H,12-19,23H2,1-3H3,(H,45,49,50)(H2,42,43,44,46).
What are the key properties of 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 819.26 g/mol, XLogP of 5.14, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 160835816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).