4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C₂₂H₃₀N₆O₄S — CID 165062721

About 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 165062721) has the molecular formula C₂₂H₃₀N₆O₄S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 165062721
• Molecular Formula: C₂₂H₃₀N₆O₄S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.20
• IUPAC Name: 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: CC[C@H](C)Nc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)nc2[nH]cc(C)c12
• InChI: InChI=1S/C22H30N6O4S/c1-5-15(3)24-21-19-14(2)13-23-20(19)26-22(27-21)25-17-7-6-16(12-18(17)31-4)33(29,30)28-8-10-32-11-9-28/h6-7,12-13,15H,5,8-11H2,1-4H3,(H3,23,24,25,26,27)/t15-/m0/s1
• InChIKey: XPUPLIKZDONDGE-HNNXBMFYSA-N
• XLogP: 3.25
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 165062721) is 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC[C@H](C)Nc1nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2OC)nc2[nH]cc(C)c12.

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

The InChIKey is XPUPLIKZDONDGE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-5-15(3)24-21-19-14(2)13-23-20(19)26-22(27-21)25-17-7-6-16(12-18(17)31-4)33(29,30)28-8-10-32-11-9-28/h6-7,12-13,15H,5,8-11H2,1-4H3,(H3,23,24,25,26,27)/t15-/m0/s1.

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

4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 474.59 g/mol, XLogP of 3.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2S)-butan-2-yl]-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 165062721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165062721 — identifiers, structure, computed properties (public domain)

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