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

C22H22FN5O2S — CID 155533598

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CSC2
InChIInChI=1S/C22H22FN5O2S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-31-8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-7,10-11,17-18H,1-4,8-9H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1
InChIKeyITYPYWZGRCVKQW-CERTXYRMSA-N
MW439.52 g/mol
LogP4.21
Rot. Bonds4

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

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 155533598) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID155533598
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2c1CSC2
InChIInChI=1S/C22H22FN5O2S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-31-8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-7,10-11,17-18H,1-4,8-9H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1
InChIKeyITYPYWZGRCVKQW-CERTXYRMSA-N
XLogP4.21
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-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-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 155533598) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]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]c3ncc(F)cc23)nc2c1CSC2.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ITYPYWZGRCVKQW-CERTXYRMSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-12-5-13-14(7-25-19(13)24-6-12)20-26-16-9-31-8-15(16)21(28-20)27-18-11-3-1-10(2-4-11)17(18)22(29)30/h5-7,10-11,17-18H,1-4,8-9H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 155533598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).