N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C35H38ClFN8O4S — CID 166947363

IUPACN-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCc4ccc(C5CCC(=O)NC5=O)cc4)CC3)c(F)c2)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C35H38ClFN8O4S/c1-43(50(2,48)49)31-6-4-3-5-29(31)40-33-27(36)22-38-35(42-33)39-25-11-13-30(28(37)21-25)45-19-17-44(18-20-45)16-15-23-7-9-24(10-8-23)26-12-14-32(46)41-34(26)47/h3-11,13,21-22,26H,12,14-20H2,1-2H3,(H,41,46,47)(H2,38,39,40,42)
InChIKeyIUMDCKANFJGHOB-UHFFFAOYSA-N
MW721.26 g/mol
LogP5.04
Rot. Bonds11

About N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 166947363) has the molecular formula C35H38ClFN8O4S and a molecular weight of 721.26 g/mol. Its IUPAC name is N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID166947363
Molecular FormulaC35H38ClFN8O4S
Molecular Weight721.26 g/mol
Exact Mass720.24
IUPAC NameN-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCc4ccc(C5CCC(=O)NC5=O)cc4)CC3)c(F)c2)ncc1Cl)S(C)(=O)=O
InChIInChI=1S/C35H38ClFN8O4S/c1-43(50(2,48)49)31-6-4-3-5-29(31)40-33-27(36)22-38-35(42-33)39-25-11-13-30(28(37)21-25)45-19-17-44(18-20-45)16-15-23-7-9-24(10-8-23)26-12-14-32(46)41-34(26)47/h3-11,13,21-22,26H,12,14-20H2,1-2H3,(H,41,46,47)(H2,38,39,40,42)
InChIKeyIUMDCKANFJGHOB-UHFFFAOYSA-N
XLogP5.04
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.26
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

N-[2-[[5-chloro-2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 162754277
2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 162754294
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
tert-butyl 2-[4-[1-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]acetate
CID 162754202
3-[4-[2-[4-[1-[2-fluoro-4-[[4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-1-yl]ethyl]phenyl]piperidine-2,6-dione
CID 167026924
N-[2-[[5-chloro-2-[3-methyl-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 139555785
3-[4-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-fluorophenyl]piperidine-2,6-dione
CID 167027152
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
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
3-[4-[2-[4-[1-[4-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-fluorophenyl]piperidine-2,6-dione
CID 170674646
2-[[5-chloro-2-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166113174
2-[(2S,4R)-1-[(2S)-2-[[2-[4-[[4-[4-[[5-chloro-4-[2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-fluorophenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]acetamide
CID 169324157

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 166947363) is N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCc4ccc(C5CCC(=O)NC5=O)cc4)CC3)c(F)c2)ncc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is IUMDCKANFJGHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClFN8O4S/c1-43(50(2,48)49)31-6-4-3-5-29(31)40-33-27(36)22-38-35(42-33)39-25-11-13-30(28(37)21-25)45-19-17-44(18-20-45)16-15-23-7-9-24(10-8-23)26-12-14-32(46)41-34(26)47/h3-11,13,21-22,26H,12,14-20H2,1-2H3,(H,41,46,47)(H2,38,39,40,42).
What are the key properties of N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 721.26 g/mol, XLogP of 5.04, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-chloro-2-[4-[4-[2-[4-(2,6-dioxopiperidin-3-yl)phenyl]ethyl]piperazin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 166947363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).