1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol

C17H27ClN4O4 — CID 163676269

About 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol

1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol (PubChem CID 163676269) has the molecular formula C17H27ClN4O4 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol.

Molecular Properties

• Compound Name: 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol
• PubChem CID: 163676269
• Molecular Formula: C17H27ClN4O4
• Molecular Weight: 386.88 g/mol
• Exact Mass: 386.17
• IUPAC Name: 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol
• SMILES: CC(OC(C)(C)C)C(O)NCCn1c(C(C)(O)O)cc2cnc(Cl)nc21
• InChI: InChI=1S/C17H27ClN4O4/c1-10(26-16(2,3)4)14(23)19-6-7-22-12(17(5,24)25)8-11-9-20-15(18)21-13(11)22/h8-10,14,19,23-25H,6-7H2,1-5H3
• InChIKey: JGYWSLOKJODATI-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 112.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.88
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol?

The IUPAC name of 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol (CID 163676269) is 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol.

What is the SMILES notation for 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol?

The canonical SMILES for 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol is CC(OC(C)(C)C)C(O)NCCn1c(C(C)(O)O)cc2cnc(Cl)nc21.

What is the InChIKey of 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol?

The InChIKey is JGYWSLOKJODATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O4/c1-10(26-16(2,3)4)14(23)19-6-7-22-12(17(5,24)25)8-11-9-20-15(18)21-13(11)22/h8-10,14,19,23-25H,6-7H2,1-5H3.

What are the key properties of 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol?

1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol has a molecular weight of 386.88 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[2-[[1-hydroxy-2-[(2-methylpropan-2-yl)oxy]propyl]amino]ethyl]pyrrolo[2,3-d]pyrimidin-6-yl]ethane-1,1-diol is sourced from PubChem (CID 163676269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).