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

C24H22ClFN6O2S — CID 135136966

IUPAC(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C24H22ClFN6O2S/c1-10-2-7-14(35-10)20-17(26)22(30-18-12-5-3-11(4-6-12)16(18)24(33)34)32-21(31-20)13-8-27-23-19(13)29-15(25)9-28-23/h2,7-9,11-12,16,18H,3-6H2,1H3,(H,27,28)(H,33,34)(H,30,31,32)/t11?,12?,16-,18-/m0/s1
InChIKeyYOEJOGLDIDUXFD-XCLBFWBUSA-N
MW513.00 g/mol
LogP5.55
Rot. Bonds5

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

(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135136966) has the molecular formula C24H22ClFN6O2S and a molecular weight of 513.00 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID135136966
Molecular FormulaC24H22ClFN6O2S
Molecular Weight513.00 g/mol
Exact Mass512.12
IUPAC Name(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1
InChIInChI=1S/C24H22ClFN6O2S/c1-10-2-7-14(35-10)20-17(26)22(30-18-12-5-3-11(4-6-12)16(18)24(33)34)32-21(31-20)13-8-27-23-19(13)29-15(25)9-28-23/h2,7-9,11-12,16,18H,3-6H2,1H3,(H,27,28)(H,33,34)(H,30,31,32)/t11?,12?,16-,18-/m0/s1
InChIKeyYOEJOGLDIDUXFD-XCLBFWBUSA-N
XLogP5.55
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.00
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-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-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135136966) is (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(-c2nc(-c3c[nH]c4ncc(Cl)nc34)nc(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)c2F)s1.
What is the InChIKey of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is YOEJOGLDIDUXFD-XCLBFWBUSA-N. The full InChI is InChI=1S/C24H22ClFN6O2S/c1-10-2-7-14(35-10)20-17(26)22(30-18-12-5-3-11(4-6-12)16(18)24(33)34)32-21(31-20)13-8-27-23-19(13)29-15(25)9-28-23/h2,7-9,11-12,16,18H,3-6H2,1H3,(H,27,28)(H,33,34)(H,30,31,32)/t11?,12?,16-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 513.00 g/mol, XLogP of 5.55, 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-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(5-methylthiophen-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135136966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).