N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide

C25H30F3N7O4S — CID 91371196

About N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide

N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide (PubChem CID 91371196) has the molecular formula C25H30F3N7O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide
• PubChem CID: 91371196
• Molecular Formula: C25H30F3N7O4S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.20
• IUPAC Name: N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide
• SMILES: CN(c1ncccc1CNc1nc(NCCCc2ccc(C(=O)NCCO)cc2)ncc1C(F)(F)F)S(C)(=O)=O
• InChI: InChI=1S/C25H30F3N7O4S/c1-35(40(2,38)39)22-19(6-4-11-29-22)15-32-21-20(25(26,27)28)16-33-24(34-21)31-12-3-5-17-7-9-18(10-8-17)23(37)30-13-14-36/h4,6-11,16,36H,3,5,12-15H2,1-2H3,(H,30,37)(H2,31,32,33,34)
• InChIKey: FUXUTRLUMOTSCP-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 149.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide?

The IUPAC name of N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide (CID 91371196) is N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide.

What is the SMILES notation for N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide?

The canonical SMILES for N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide is CN(c1ncccc1CNc1nc(NCCCc2ccc(C(=O)NCCO)cc2)ncc1C(F)(F)F)S(C)(=O)=O.

What is the InChIKey of N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide?

The InChIKey is FUXUTRLUMOTSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O4S/c1-35(40(2,38)39)22-19(6-4-11-29-22)15-32-21-20(25(26,27)28)16-33-24(34-21)31-12-3-5-17-7-9-18(10-8-17)23(37)30-13-14-36/h4,6-11,16,36H,3,5,12-15H2,1-2H3,(H,30,37)(H2,31,32,33,34).

What are the key properties of N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide?

N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide has a molecular weight of 581.62 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-4-[3-[[4-[[2-[methyl(methylsulfonyl)amino]-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]propyl]benzamide is sourced from PubChem (CID 91371196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).