N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C30H38F3N7O4S — CID 46205679

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46205679) has the molecular formula C30H38F3N7O4S and a molecular weight of 649.74 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 46205679
• Molecular Formula: C30H38F3N7O4S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.27
• IUPAC Name: N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: CCN1CCC[C@H]1CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1
• InChI: InChI=1S/C30H38F3N7O4S/c1-6-40-13-7-8-22(40)17-35-28(41)20-11-12-24(26(15-20)44-4)37-29-36-18-23(30(31,32)33)27(38-29)34-16-21-10-9-19(2)14-25(21)39(3)45(5,42)43/h9-12,14-15,18,22H,6-8,13,16-17H2,1-5H3,(H,35,41)(H2,34,36,37,38)/t22-/m0/s1
• InChIKey: KPUMAMZZXIDNBU-QFIPXVFZSA-N
• XLogP: 4.78
• TPSA: 128.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46205679) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CCN1CCC[C@H]1CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccc(C)cc3N(C)S(C)(=O)=O)n2)c(OC)c1.

What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is KPUMAMZZXIDNBU-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H38F3N7O4S/c1-6-40-13-7-8-22(40)17-35-28(41)20-11-12-24(26(15-20)44-4)37-29-36-18-23(30(31,32)33)27(38-29)34-16-21-10-9-19(2)14-25(21)39(3)45(5,42)43/h9-12,14-15,18,22H,6-8,13,16-17H2,1-5H3,(H,35,41)(H2,34,36,37,38)/t22-/m0/s1.

What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 649.74 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46205679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).