2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H25F3N6O5S — CID 154648972

About 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 154648972) has the molecular formula C22H25F3N6O5S and a molecular weight of 542.54 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 154648972
• Molecular Formula: C22H25F3N6O5S
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: COc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(N[C@@H]2CCOC2)c2c(C(F)(F)F)c[nH]c2n1
• InChI: InChI=1S/C22H25F3N6O5S/c1-34-17-10-14(37(32,33)31-5-8-35-9-6-31)2-3-16(17)28-21-29-19-18(15(11-26-19)22(23,24)25)20(30-21)27-13-4-7-36-12-13/h2-3,10-11,13H,4-9,12H2,1H3,(H3,26,27,28,29,30)/t13-/m1/s1
• InChIKey: DUDQNONWSNHVIS-CYBMUJFWSA-N
• XLogP: 2.95
• TPSA: 130.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 154648972) is 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(S(=O)(=O)N2CCOCC2)ccc1Nc1nc(N[C@@H]2CCOC2)c2c(C(F)(F)F)c[nH]c2n1.

What is the InChIKey of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is DUDQNONWSNHVIS-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H25F3N6O5S/c1-34-17-10-14(37(32,33)31-5-8-35-9-6-31)2-3-16(17)28-21-29-19-18(15(11-26-19)22(23,24)25)20(30-21)27-13-4-7-36-12-13/h2-3,10-11,13H,4-9,12H2,1H3,(H3,26,27,28,29,30)/t13-/m1/s1.

What are the key properties of 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 542.54 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-4-N-[(3R)-oxolan-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154648972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).