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

C20H21F3N6O5S — CID 154698161

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

4-N-methyl-2-N-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154698161) has the molecular formula C20H21F3N6O5S and a molecular weight of 514.49 g/mol. Its IUPAC name is 4-N-methyl-2-N-(5-morpholin-4-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-methyl-2-N-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 154698161
• Molecular Formula: C20H21F3N6O5S
• Molecular Weight: 514.49 g/mol
• Exact Mass: 514.12
• IUPAC Name: 4-N-methyl-2-N-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12
• InChI: InChI=1S/C20H21F3N6O5S/c1-24-17-14-11(20(21,22)23)10-25-18(14)28-19(27-17)26-12-2-3-13(16-15(12)33-8-9-34-16)35(30,31)29-4-6-32-7-5-29/h2-3,10H,4-9H2,1H3,(H3,24,25,26,27,28)
• InChIKey: LKRLESDQCULIPJ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-N-(5-morpholin-4-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-methyl-2-N-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154698161) is 4-N-methyl-2-N-(5-morpholin-4-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-methyl-2-N-(5-morpholin-4-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-methyl-2-N-(5-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzodioxin-8-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]cc(C(F)(F)F)c12.

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

The InChIKey is LKRLESDQCULIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O5S/c1-24-17-14-11(20(21,22)23)10-25-18(14)28-19(27-17)26-12-2-3-13(16-15(12)33-8-9-34-16)35(30,31)29-4-6-32-7-5-29/h2-3,10H,4-9H2,1H3,(H3,24,25,26,27,28).

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

4-N-methyl-2-N-(5-morpholin-4-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 514.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-methyl-2-N-(5-morpholin-4-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 154698161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).