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

C45H56ClN8O7P — CID 166059088

IUPAC3-[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
SMILESCOc1cc(N2CCC(NCCCCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
InChIInChI=1S/C45H56ClN8O7P/c1-59-39-27-32(18-19-36(39)50-45-48-28-35(46)42(52-45)49-37-16-9-10-17-40(37)62(58,60-2)61-3)53-25-22-31(23-26-53)47-24-11-7-5-4-6-8-13-30-14-12-15-33-34(30)29-54(44(33)57)38-20-21-41(55)51-43(38)56/h9-10,12,14-19,27-28,31,38,47H,4-8,11,13,20-26,29H2,1-3H3,(H,51,55,56)(H2,48,49,50,52)
InChIKeyZHVPZUDWRUURMQ-UHFFFAOYSA-N
MW887.42 g/mol
LogP7.64
Rot. Bonds20

About 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

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 (PubChem CID 166059088) has the molecular formula C45H56ClN8O7P and a molecular weight of 887.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID166059088
Molecular FormulaC45H56ClN8O7P
Molecular Weight887.42 g/mol
Exact Mass886.37
IUPAC Name3-[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
SMILESCOc1cc(N2CCC(NCCCCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1
InChIInChI=1S/C45H56ClN8O7P/c1-59-39-27-32(18-19-36(39)50-45-48-28-35(46)42(52-45)49-37-16-9-10-17-40(37)62(58,60-2)61-3)53-25-22-31(23-26-53)47-24-11-7-5-4-6-8-13-30-14-12-15-33-34(30)29-54(44(33)57)38-20-21-41(55)51-43(38)56/h9-10,12,14-19,27-28,31,38,47H,4-8,11,13,20-26,29H2,1-3H3,(H,51,55,56)(H2,48,49,50,52)
InChIKeyZHVPZUDWRUURMQ-UHFFFAOYSA-N
XLogP7.64
TPSA176.35 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.42
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-[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 with MolForge

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Related Compounds

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-[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-[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
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
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
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
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-[7-[4-[1-[4-[[5-chloro-4-(2-dimethoxyphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-7-oxoheptyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175210173
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
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
3-[7-[6-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155680148
2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]acetamide
CID 155680206

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(NCCCCCCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(=O)(OC)OC)n1.
What is the InChIKey of 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?
The InChIKey is ZHVPZUDWRUURMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56ClN8O7P/c1-59-39-27-32(18-19-36(39)50-45-48-28-35(46)42(52-45)49-37-16-9-10-17-40(37)62(58,60-2)61-3)53-25-22-31(23-26-53)47-24-11-7-5-4-6-8-13-30-14-12-15-33-34(30)29-54(44(33)57)38-20-21-41(55)51-43(38)56/h9-10,12,14-19,27-28,31,38,47H,4-8,11,13,20-26,29H2,1-3H3,(H,51,55,56)(H2,48,49,50,52).
What are the key properties of 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?
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 has a molecular weight of 887.42 g/mol, XLogP of 7.64, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166059088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).