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

C42H48F3N11O5S — CID 172610631

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

N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 172610631) has the molecular formula C42H48F3N11O5S and a molecular weight of 875.98 g/mol. Its IUPAC name is N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• PubChem CID: 172610631
• Molecular Formula: C42H48F3N11O5S
• Molecular Weight: 875.98 g/mol
• Exact Mass: 875.35
• IUPAC Name: N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1cccc(CNc2nc(Nc3ccc(N4CCC(N5CCN(Cc6ccc7c(c6)CN(N6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C42H48F3N11O5S/c1-51(62(2,60)61)34-5-3-4-28(23-34)24-46-38-36(42(43,44)45)25-47-40(50-38)48-31-7-9-32(10-8-31)53-15-12-33(13-16-53)54-20-18-52(19-21-54)26-29-6-11-35-30(22-29)27-56(39(35)58)55-17-14-37(57)49-41(55)59/h3-11,22-23,25,33H,12-21,24,26-27H2,1-2H3,(H,49,57,59)(H2,46,47,48,50)
• InChIKey: XZKLAKJXOMPEMF-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 166.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.98
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide (CID 172610631) is N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide.

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

The canonical SMILES for N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is CN(c1cccc(CNc2nc(Nc3ccc(N4CCC(N5CCN(Cc6ccc7c(c6)CN(N6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O.

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

The InChIKey is XZKLAKJXOMPEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F3N11O5S/c1-51(62(2,60)61)34-5-3-4-28(23-34)24-46-38-36(42(43,44)45)25-47-40(50-38)48-31-7-9-32(10-8-31)53-15-12-33(13-16-53)54-20-18-52(19-21-54)26-29-6-11-35-30(22-29)27-56(39(35)58)55-17-14-37(57)49-41(55)59/h3-11,22-23,25,33H,12-21,24,26-27H2,1-2H3,(H,49,57,59)(H2,46,47,48,50).

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

N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 875.98 g/mol, XLogP of 4.85, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[4-[4-[4-[[2-(2,4-dioxo-1,3-diazinan-1-yl)-1-oxo-3H-isoindol-5-yl]methyl]piperazin-1-yl]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 172610631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).