4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C21H23F3N6O5S — CID 175846464

About 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175846464) has the molecular formula C21H23F3N6O5S and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 175846464
• Molecular Formula: C21H23F3N6O5S
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.14
• IUPAC Name: 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CCNc1nc(Nc2ccc(S(=O)(=O)C3CNCCO3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C21H23F3N6O5S/c1-2-26-18-15-11(21(22,23)24)9-27-19(15)30-20(29-18)28-12-3-4-13(17-16(12)34-7-8-35-17)36(31,32)14-10-25-5-6-33-14/h3-4,9,14,25H,2,5-8,10H2,1H3,(H3,26,27,28,29,30)
• InChIKey: RJRNFHZARZRGGQ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 139.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175846464) is 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(S(=O)(=O)C3CNCCO3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12.

What is the InChIKey of 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is RJRNFHZARZRGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O5S/c1-2-26-18-15-11(21(22,23)24)9-27-19(15)30-20(29-18)28-12-3-4-13(17-16(12)34-7-8-35-17)36(31,32)14-10-25-5-6-33-14/h3-4,9,14,25H,2,5-8,10H2,1H3,(H3,26,27,28,29,30).

What are the key properties of 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 528.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-ethyl-2-N-(5-morpholin-2-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175846464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).