2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol

C21H26N4O3S — CID 147396738

About 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol

2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol (PubChem CID 147396738) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol
• PubChem CID: 147396738
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol
• SMILES: CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc(C(C)(C)O)c2)C1
• InChI: InChI=1S/C21H26N4O3S/c1-21(2,26)15-5-4-6-17(11-15)29(27,28)12-14-9-16(10-14)25(3)20-18-7-8-22-19(18)23-13-24-20/h4-8,11,13-14,16,26H,9-10,12H2,1-3H3,(H,22,23,24)
• InChIKey: DNXXMJZOGNEWAQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol?

The IUPAC name of 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol (CID 147396738) is 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol.

What is the SMILES notation for 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol?

The canonical SMILES for 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)c2cccc(C(C)(C)O)c2)C1.

What is the InChIKey of 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol?

The InChIKey is DNXXMJZOGNEWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-21(2,26)15-5-4-6-17(11-15)29(27,28)12-14-9-16(10-14)25(3)20-18-7-8-22-19(18)23-13-24-20/h4-8,11,13-14,16,26H,9-10,12H2,1-3H3,(H,22,23,24).

What are the key properties of 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol?

2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol has a molecular weight of 414.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfonyl]phenyl]propan-2-ol is sourced from PubChem (CID 147396738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).