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(2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C23H19FN6O2S — CID 155517311

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1csc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc12
InChIInChI=1S/C23H19FN6O2S/c24-13-5-14-15(8-27-20(14)26-7-13)21-29-18-12(6-25)9-33-19(18)22(30-21)28-17-11-3-1-10(2-4-11)16(17)23(31)32/h5,7-11,16-17H,1-4H2,(H,26,27)(H,31,32)(H,28,29,30)/t10?,11?,16-,17-/m0/s1
InChIKeyIPOKSHVZPCUKHH-VOGSPBGVSA-N
MW462.51 g/mol
LogP4.55
Rot. Bonds4

About (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155517311) has the molecular formula C23H19FN6O2S and a molecular weight of 462.51 g/mol. Its IUPAC name is (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155517311
Molecular FormulaC23H19FN6O2S
Molecular Weight462.51 g/mol
Exact Mass462.13
IUPAC Name(2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1csc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc12
InChIInChI=1S/C23H19FN6O2S/c24-13-5-14-15(8-27-20(14)26-7-13)21-29-18-12(6-25)9-33-19(18)22(30-21)28-17-11-3-1-10(2-4-11)16(17)23(31)32/h5,7-11,16-17H,1-4H2,(H,26,27)(H,31,32)(H,28,29,30)/t10?,11?,16-,17-/m0/s1
InChIKeyIPOKSHVZPCUKHH-VOGSPBGVSA-N
XLogP4.55
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]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-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155517311) is (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1csc2c(N[C@H]3C4CCC(CC4)[C@@H]3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)nc12.
What is the InChIKey of (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is IPOKSHVZPCUKHH-VOGSPBGVSA-N. The full InChI is InChI=1S/C23H19FN6O2S/c24-13-5-14-15(8-27-20(14)26-7-13)21-29-18-12(6-25)9-33-19(18)22(30-21)28-17-11-3-1-10(2-4-11)16(17)23(31)32/h5,7-11,16-17H,1-4H2,(H,26,27)(H,31,32)(H,28,29,30)/t10?,11?,16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 462.51 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155517311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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