N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide

C20H22F3N7O4S — CID 123526215

About N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide

N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide (PubChem CID 123526215) has the molecular formula C20H22F3N7O4S and a molecular weight of 513.50 g/mol. Its IUPAC name is N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
• PubChem CID: 123526215
• Molecular Formula: C20H22F3N7O4S
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.14
• IUPAC Name: N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccc(C(O)CO)cc2)ncc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N7O4S/c1-2-35(33,34)30-18-15(24-7-8-25-18)10-26-17-14(20(21,22)23)9-27-19(29-17)28-13-5-3-12(4-6-13)16(32)11-31/h3-9,16,31-32H,2,10-11H2,1H3,(H,25,30)(H2,26,27,28,29)
• InChIKey: COKWMQMMYLAYIE-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 162.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?

The IUPAC name of N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide (CID 123526215) is N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide.

What is the SMILES notation for N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?

The canonical SMILES for N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nccnc1CNc1nc(Nc2ccc(C(O)CO)cc2)ncc1C(F)(F)F.

What is the InChIKey of N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?

The InChIKey is COKWMQMMYLAYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N7O4S/c1-2-35(33,34)30-18-15(24-7-8-25-18)10-26-17-14(20(21,22)23)9-27-19(29-17)28-13-5-3-12(4-6-13)16(32)11-31/h3-9,16,31-32H,2,10-11H2,1H3,(H,25,30)(H2,26,27,28,29).

What are the key properties of N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide?

N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide has a molecular weight of 513.50 g/mol, XLogP of 2.43, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-[4-(1,2-dihydroxyethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyrazin-2-yl]ethanesulfonamide is sourced from PubChem (CID 123526215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).