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

C23H20ClFN6O3 — CID 135136934

IUPAC(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F
InChIInChI=1S/C23H20ClFN6O3/c24-14-9-26-18-12(8-27-22(18)28-14)20-30-19(13-2-1-7-34-13)16(25)21(31-20)29-17-11-5-3-10(4-6-11)15(17)23(32)33/h1-2,7-11,15,17H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31)/t10?,11?,15-,17-/m0/s1
InChIKeyISTSUHDOVGYVKY-JJIXEQETSA-N
MW482.90 g/mol
LogP4.77
Rot. Bonds5

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

(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136934) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136934
Molecular FormulaC23H20ClFN6O3
Molecular Weight482.90 g/mol
Exact Mass482.13
IUPAC Name(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F
InChIInChI=1S/C23H20ClFN6O3/c24-14-9-26-18-12(8-27-22(18)28-14)20-30-19(13-2-1-7-34-13)16(25)21(31-20)29-17-11-5-3-10(4-6-11)15(17)23(32)33/h1-2,7-11,15,17H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31)/t10?,11?,15-,17-/m0/s1
InChIKeyISTSUHDOVGYVKY-JJIXEQETSA-N
XLogP4.77
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136934) is (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3nc(Cl)cnc23)nc(-c2ccco2)c1F.
What is the InChIKey of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ISTSUHDOVGYVKY-JJIXEQETSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c24-14-9-26-18-12(8-27-22(18)28-14)20-30-19(13-2-1-7-34-13)16(25)21(31-20)29-17-11-5-3-10(4-6-11)15(17)23(32)33/h1-2,7-11,15,17H,3-6H2,(H,27,28)(H,32,33)(H,29,30,31)/t10?,11?,15-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 482.90 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).