(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C22H20FN7O2 — CID 155513662

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCn1cnc2c(N[C@H]3C4C=CC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C22H20FN7O2/c1-30-9-26-17-20(27-16-11-4-2-10(3-5-11)15(16)22(31)32)28-19(29-21(17)30)14-8-25-18-13(14)6-12(23)7-24-18/h2,4,6-11,15-16H,3,5H2,1H3,(H,24,25)(H,31,32)(H,27,28,29)/t10?,11?,15-,16-/m0/s1
InChIKeyQLTCXURUOWTFQK-VVUBSENTSA-N
MW433.45 g/mol
LogP3.12
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 155513662) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID155513662
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCn1cnc2c(N[C@H]3C4C=CC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C22H20FN7O2/c1-30-9-26-17-20(27-16-11-4-2-10(3-5-11)15(16)22(31)32)28-19(29-21(17)30)14-8-25-18-13(14)6-12(23)7-24-18/h2,4,6-11,15-16H,3,5H2,1H3,(H,24,25)(H,31,32)(H,27,28,29)/t10?,11?,15-,16-/m0/s1
InChIKeyQLTCXURUOWTFQK-VVUBSENTSA-N
XLogP3.12
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 155513662) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is Cn1cnc2c(N[C@H]3C4C=CC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is QLTCXURUOWTFQK-VVUBSENTSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-30-9-26-17-20(27-16-11-4-2-10(3-5-11)15(16)22(31)32)28-19(29-21(17)30)14-8-25-18-13(14)6-12(23)7-24-18/h2,4,6-11,15-16H,3,5H2,1H3,(H,24,25)(H,31,32)(H,27,28,29)/t10?,11?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 433.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 155513662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).