(2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H21FN6O2S — CID 135136925

IUPAC(2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cccs2)c1F
InChIInChI=1S/C23H21FN6O2S/c24-16-19(14-2-1-9-33-14)29-20(13-10-27-22-18(13)25-7-8-26-22)30-21(16)28-17-12-5-3-11(4-6-12)15(17)23(31)32/h1-2,7-12,15,17H,3-6H2,(H,26,27)(H,31,32)(H,28,29,30)/t11?,12?,15-,17-/m0/s1
InChIKeyJNKUWANFWVCTQK-VDPJLGHJSA-N
MW464.53 g/mol
LogP4.58
Rot. Bonds5

About (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136925) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136925
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name(2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cccs2)c1F
InChIInChI=1S/C23H21FN6O2S/c24-16-19(14-2-1-9-33-14)29-20(13-10-27-22-18(13)25-7-8-26-22)30-21(16)28-17-12-5-3-11(4-6-12)15(17)23(31)32/h1-2,7-12,15,17H,3-6H2,(H,26,27)(H,31,32)(H,28,29,30)/t11?,12?,15-,17-/m0/s1
InChIKeyJNKUWANFWVCTQK-VDPJLGHJSA-N
XLogP4.58
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-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-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136925) is (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nccnc23)nc(-c2cccs2)c1F.
What is the InChIKey of (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JNKUWANFWVCTQK-VDPJLGHJSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c24-16-19(14-2-1-9-33-14)29-20(13-10-27-22-18(13)25-7-8-26-22)30-21(16)28-17-12-5-3-11(4-6-12)15(17)23(31)32/h1-2,7-12,15,17H,3-6H2,(H,26,27)(H,31,32)(H,28,29,30)/t11?,12?,15-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[5-fluoro-2-(5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).