5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine

C14H18IN3O2 — CID 124640504

IUPAC5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine
SMILESC[C@@H](CO[C@@H]1CCCCO1)n1cc(I)c2cncnc21
InChIInChI=1S/C14H18IN3O2/c1-10(8-20-13-4-2-3-5-19-13)18-7-12(15)11-6-16-9-17-14(11)18/h6-7,9-10,13H,2-5,8H2,1H3/t10-,13+/m0/s1
InChIKeyXSOOPSDKUNVXNQ-GXFFZTMASA-N
MW387.22 g/mol
LogP3.14
Rot. Bonds4

About 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine

5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine (PubChem CID 124640504) has the molecular formula C14H18IN3O2 and a molecular weight of 387.22 g/mol. Its IUPAC name is 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine
PubChem CID124640504
Molecular FormulaC14H18IN3O2
Molecular Weight387.22 g/mol
Exact Mass387.04
IUPAC Name5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine
SMILESC[C@@H](CO[C@@H]1CCCCO1)n1cc(I)c2cncnc21
InChIInChI=1S/C14H18IN3O2/c1-10(8-20-13-4-2-3-5-19-13)18-7-12(15)11-6-16-9-17-14(11)18/h6-7,9-10,13H,2-5,8H2,1H3/t10-,13+/m0/s1
InChIKeyXSOOPSDKUNVXNQ-GXFFZTMASA-N
XLogP3.14
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-[(2S)-1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine
CID 70817519
N-[5-[7-[1-(oxan-2-yloxy)propan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 70855730
5-ethyl-7-[2-(oxan-2-yloxy)ethyl]pyrrolo[2,3-d]pyrimidine
CID 123399905
2-[(2R)-4-iodo-2-methylbutoxy]oxane
CID 11779415
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
[3-(2-methylimidazol-1-yl)-1-(oxan-2-yloxy)butan-2-yl] 4-iodobenzoate
CID 68996571
2-[(E,2R)-4-iodo-2-methylpent-3-enoxy]oxane
CID 10870601
(5-bromo-3-pyridinyl)-[7-[1-(oxan-2-yloxymethyl)cyclopropyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 70817567
5-iodo-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 86687194
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
2-(4-bromo-2,3-dimethylbutoxy)oxane
CID 14731941
2,6-dimethyl-7-(oxan-2-yloxy)heptan-1-ol
CID 85158047

Frequently Asked Questions

What is the IUPAC name of 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine (CID 124640504) is 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine is C[C@@H](CO[C@@H]1CCCCO1)n1cc(I)c2cncnc21.
What is the InChIKey of 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is XSOOPSDKUNVXNQ-GXFFZTMASA-N. The full InChI is InChI=1S/C14H18IN3O2/c1-10(8-20-13-4-2-3-5-19-13)18-7-12(15)11-6-16-9-17-14(11)18/h6-7,9-10,13H,2-5,8H2,1H3/t10-,13+/m0/s1.
What are the key properties of 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine?
5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 387.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-7-[(2S)-1-[(2R)-oxan-2-yl]oxypropan-2-yl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 124640504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).