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

C25H24ClFN6O2S — CID 142374213

IUPAC3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid
SMILESO=C(O)CC[C@@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F
InChIInChI=1S/C25H24ClFN6O2S/c26-17-11-29-25-21(30-17)15(10-28-25)23-32-22(16-2-1-9-36-16)19(27)24(33-23)31-20-13-5-3-12(4-6-13)14(20)7-8-18(34)35/h1-2,9-14,20H,3-8H2,(H,28,29)(H,34,35)(H,31,32,33)/t12?,13?,14-,20+/m1/s1
InChIKeyOKNMZKJNNIIJPH-MWSTYFOSSA-N
MW527.03 g/mol
LogP6.02
Rot. Bonds7

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

3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid (PubChem CID 142374213) has the molecular formula C25H24ClFN6O2S and a molecular weight of 527.03 g/mol. Its IUPAC name is 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid.

Molecular Properties

Compound Name3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid
PubChem CID142374213
Molecular FormulaC25H24ClFN6O2S
Molecular Weight527.03 g/mol
Exact Mass526.14
IUPAC Name3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid
SMILESO=C(O)CC[C@@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F
InChIInChI=1S/C25H24ClFN6O2S/c26-17-11-29-25-21(30-17)15(10-28-25)23-32-22(16-2-1-9-36-16)19(27)24(33-23)31-20-13-5-3-12(4-6-13)14(20)7-8-18(34)35/h1-2,9-14,20H,3-8H2,(H,28,29)(H,34,35)(H,31,32,33)/t12?,13?,14-,20+/m1/s1
InChIKeyOKNMZKJNNIIJPH-MWSTYFOSSA-N
XLogP6.02
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.03
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid?
The IUPAC name of 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid (CID 142374213) is 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid.
What is the SMILES notation for 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid?
The canonical SMILES for 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid is O=C(O)CC[C@@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2cccs2)c1F.
What is the InChIKey of 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid?
The InChIKey is OKNMZKJNNIIJPH-MWSTYFOSSA-N. The full InChI is InChI=1S/C25H24ClFN6O2S/c26-17-11-29-25-21(30-17)15(10-28-25)23-32-22(16-2-1-9-36-16)19(27)24(33-23)31-20-13-5-3-12(4-6-13)14(20)7-8-18(34)35/h1-2,9-14,20H,3-8H2,(H,28,29)(H,34,35)(H,31,32,33)/t12?,13?,14-,20+/m1/s1.
What are the key properties of 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid?
3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid has a molecular weight of 527.03 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]-2-bicyclo[2.2.2]octanyl]propanoic acid is sourced from PubChem (CID 142374213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).