N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

C35H39F3N10O4S — CID 170167433

IUPACN-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(CNC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C35H39F3N10O4S/c1-47(53(2,51)52)32-29(39-15-16-40-32)21-42-31-28(35(36,37)38)20-43-34(46-31)44-25-7-3-22(4-8-25)19-41-24-13-17-48(18-14-24)26-9-5-23(6-10-26)27-11-12-30(49)45-33(27)50/h3-10,15-16,20,24,27,41H,11-14,17-19,21H2,1-2H3,(H,45,49,50)(H2,42,43,44,46)
InChIKeyKNXGCJDIYAZWDY-UHFFFAOYSA-N
MW752.82 g/mol
LogP4.32
Rot. Bonds12

About N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (PubChem CID 170167433) has the molecular formula C35H39F3N10O4S and a molecular weight of 752.82 g/mol. Its IUPAC name is N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
PubChem CID170167433
Molecular FormulaC35H39F3N10O4S
Molecular Weight752.82 g/mol
Exact Mass752.28
IUPAC NameN-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide
SMILESCN(c1nccnc1CNc1nc(Nc2ccc(CNC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C35H39F3N10O4S/c1-47(53(2,51)52)32-29(39-15-16-40-32)21-42-31-28(35(36,37)38)20-43-34(46-31)44-25-7-3-22(4-8-25)19-41-24-13-17-48(18-14-24)26-9-5-23(6-10-26)27-11-12-30(49)45-33(27)50/h3-10,15-16,20,24,27,41H,11-14,17-19,21H2,1-2H3,(H,45,49,50)(H2,42,43,44,46)
InChIKeyKNXGCJDIYAZWDY-UHFFFAOYSA-N
XLogP4.32
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.82
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide 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 N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide (CID 170167433) is N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is CN(c1nccnc1CNc1nc(Nc2ccc(CNC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is KNXGCJDIYAZWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N10O4S/c1-47(53(2,51)52)32-29(39-15-16-40-32)21-42-31-28(35(36,37)38)20-43-34(46-31)44-25-7-3-22(4-8-25)19-41-24-13-17-48(18-14-24)26-9-5-23(6-10-26)27-11-12-30(49)45-33(27)50/h3-10,15-16,20,24,27,41H,11-14,17-19,21H2,1-2H3,(H,45,49,50)(H2,42,43,44,46).
What are the key properties of N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide?
N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 752.82 g/mol, XLogP of 4.32, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[4-[[[1-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-4-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 170167433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).