N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

C38H40F3N9O5S — CID 172610371

About N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide

N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 172610371) has the molecular formula C38H40F3N9O5S and a molecular weight of 791.86 g/mol. Its IUPAC name is N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 172610371
• Molecular Formula: C38H40F3N9O5S
• Molecular Weight: 791.86 g/mol
• Exact Mass: 791.28
• IUPAC Name: N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1cccc(CNc2nc(Nc3ccc(C4CCN(Cc5ccc6c(c5)CN(N5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C38H40F3N9O5S/c1-47(56(2,54)55)30-5-3-4-24(19-30)20-42-34-32(38(39,40)41)21-43-36(46-34)44-29-9-7-26(8-10-29)27-12-15-48(16-13-27)22-25-6-11-31-28(18-25)23-50(35(31)52)49-17-14-33(51)45-37(49)53/h3-11,18-19,21,27H,12-17,20,22-23H2,1-2H3,(H,45,51,53)(H2,42,43,44,46)
• InChIKey: XJLOQVKVPYYUPF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 160.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.86
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 172610371) is N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1cccc(CNc2nc(Nc3ccc(C4CCN(Cc5ccc6c(c5)CN(N5CCC(=O)NC5=O)C6=O)CC4)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

The InChIKey is XJLOQVKVPYYUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N9O5S/c1-47(56(2,54)55)30-5-3-4-24(19-30)20-42-34-32(38(39,40)41)21-43-36(46-34)44-29-9-7-26(8-10-29)27-12-15-48(16-13-27)22-25-6-11-31-28(18-25)23-50(35(31)52)49-17-14-33(51)45-37(49)53/h3-11,18-19,21,27H,12-17,20,22-23H2,1-2H3,(H,45,51,53)(H2,42,43,44,46).

What are the key properties of N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide?

N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 791.86 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[4-[1-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 172610371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).