2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol

C16H20ClN3O2 — CID 130418866

IUPAC2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol
SMILESC=C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OC(C)(C)O)C1
InChIInChI=1S/C16H20ClN3O2/c1-4-10-7-12(13(8-10)22-16(2,3)21)20-6-5-11-14(17)18-9-19-15(11)20/h4-6,9-10,12-13,21H,1,7-8H2,2-3H3/t10-,12+,13+/m0/s1
InChIKeyUZFXLXVEGLZOND-CYZMBNFOSA-N
MW321.81 g/mol
LogP3.34
Rot. Bonds4

About 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol

2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol (PubChem CID 130418866) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol
PubChem CID130418866
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol
SMILESC=C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OC(C)(C)O)C1
InChIInChI=1S/C16H20ClN3O2/c1-4-10-7-12(13(8-10)22-16(2,3)21)20-6-5-11-14(17)18-9-19-15(11)20/h4-6,9-10,12-13,21H,1,7-8H2,2-3H3/t10-,12+,13+/m0/s1
InChIKeyUZFXLXVEGLZOND-CYZMBNFOSA-N
XLogP3.34
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol?
The IUPAC name of 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol (CID 130418866) is 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol.
What is the SMILES notation for 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol?
The canonical SMILES for 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol is C=C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OC(C)(C)O)C1.
What is the InChIKey of 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol?
The InChIKey is UZFXLXVEGLZOND-CYZMBNFOSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-4-10-7-12(13(8-10)22-16(2,3)21)20-6-5-11-14(17)18-9-19-15(11)20/h4-6,9-10,12-13,21H,1,7-8H2,2-3H3/t10-,12+,13+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol?
2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol has a molecular weight of 321.81 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-4-ethenylcyclopentyl]oxypropan-2-ol is sourced from PubChem (CID 130418866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).