3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione

C42H53ClN8O3S — CID 166947578

IUPAC3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(NCCCCCCCc3ccc(C4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)SC)n1
InChIInChI=1S/C42H53ClN8O3S/c1-50(55-3)37-13-9-8-12-35(37)46-40-34(43)28-45-42(49-40)47-36-20-18-32(27-38(36)54-2)51-25-22-31(23-26-51)44-24-10-6-4-5-7-11-29-14-16-30(17-15-29)33-19-21-39(52)48-41(33)53/h8-9,12-18,20,27-28,31,33,44H,4-7,10-11,19,21-26H2,1-3H3,(H,48,52,53)(H2,45,46,47,49)
InChIKeyJMTYOIOFECWEMB-UHFFFAOYSA-N
MW785.46 g/mol
LogP8.61
Rot. Bonds18

About 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione

3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione (PubChem CID 166947578) has the molecular formula C42H53ClN8O3S and a molecular weight of 785.46 g/mol. Its IUPAC name is 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione
PubChem CID166947578
Molecular FormulaC42H53ClN8O3S
Molecular Weight785.46 g/mol
Exact Mass784.36
IUPAC Name3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione
SMILESCOc1cc(N2CCC(NCCCCCCCc3ccc(C4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)SC)n1
InChIInChI=1S/C42H53ClN8O3S/c1-50(55-3)37-13-9-8-12-35(37)46-40-34(43)28-45-42(49-40)47-36-20-18-32(27-38(36)54-2)51-25-22-31(23-26-51)44-24-10-6-4-5-7-11-29-14-16-30(17-15-29)33-19-21-39(52)48-41(33)53/h8-9,12-18,20,27-28,31,33,44H,4-7,10-11,19,21-26H2,1-3H3,(H,48,52,53)(H2,45,46,47,49)
InChIKeyJMTYOIOFECWEMB-UHFFFAOYSA-N
XLogP8.61
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.46
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione
CID 166947599
2-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-N-[2-[methyl(methylsulfanyl)amino]phenyl]pyrimidine-2,4-diamine
CID 166947576
N-[2-[[5-chloro-2-[4-[4-[1-[2-[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]ethyl]piperidin-4-yl]piperazin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 169029259
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-[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-[4-[2-[4-[2-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyanilino]ethylamino]piperidin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 167026941
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]acetamide
CID 170033440
N-[2-[[5-chloro-2-[4-[4-[2-(dimethylamino)ethylamino]piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497304
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione (CID 166947578) is 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione is COc1cc(N2CCC(NCCCCCCCc3ccc(C4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)SC)n1.
What is the InChIKey of 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione?
The InChIKey is JMTYOIOFECWEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53ClN8O3S/c1-50(55-3)37-13-9-8-12-35(37)46-40-34(43)28-45-42(49-40)47-36-20-18-32(27-38(36)54-2)51-25-22-31(23-26-51)44-24-10-6-4-5-7-11-29-14-16-30(17-15-29)33-19-21-39(52)48-41(33)53/h8-9,12-18,20,27-28,31,33,44H,4-7,10-11,19,21-26H2,1-3H3,(H,48,52,53)(H2,45,46,47,49).
What are the key properties of 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione?
3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione has a molecular weight of 785.46 g/mol, XLogP of 8.61, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[[1-[4-[[5-chloro-4-[2-[methyl(methylsulfanyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]heptyl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).