(1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol

C14H16FN3O2 — CID 163561844

IUPAC(1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESC=C1[C@@H](n2ccc3c(C)ncnc32)C[C@H](O)[C@@]1(F)CO
InChIInChI=1S/C14H16FN3O2/c1-8-11(5-12(20)14(8,15)6-19)18-4-3-10-9(2)16-7-17-13(10)18/h3-4,7,11-12,19-20H,1,5-6H2,2H3/t11-,12-,14+/m0/s1
InChIKeyHPAOESOXNVTUAM-SGMGOOAPSA-N
MW277.30 g/mol
LogP1.30
Rot. Bonds2

About (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol

(1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol (PubChem CID 163561844) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
PubChem CID163561844
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name(1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESC=C1[C@@H](n2ccc3c(C)ncnc32)C[C@H](O)[C@@]1(F)CO
InChIInChI=1S/C14H16FN3O2/c1-8-11(5-12(20)14(8,15)6-19)18-4-3-10-9(2)16-7-17-13(10)18/h3-4,7,11-12,19-20H,1,5-6H2,2H3/t11-,12-,14+/m0/s1
InChIKeyHPAOESOXNVTUAM-SGMGOOAPSA-N
XLogP1.30
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol (CID 163561844) is (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol is C=C1[C@@H](n2ccc3c(C)ncnc32)C[C@H](O)[C@@]1(F)CO.
What is the InChIKey of (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The InChIKey is HPAOESOXNVTUAM-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-8-11(5-12(20)14(8,15)6-19)18-4-3-10-9(2)16-7-17-13(10)18/h3-4,7,11-12,19-20H,1,5-6H2,2H3/t11-,12-,14+/m0/s1.
What are the key properties of (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
(1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol has a molecular weight of 277.30 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-fluoro-2-(hydroxymethyl)-3-methylidene-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol is sourced from PubChem (CID 163561844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).