(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide

C22H21FN6O2S — CID 167449447

IUPAC(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(NO)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12
InChIInChI=1S/C22H21FN6O2S/c23-12-7-14-15(9-25-18(14)24-8-12)20-27-19(13-5-6-32-22(13)28-20)26-17-11-3-1-10(2-4-11)16(17)21(30)29-31/h5-11,16-17,31H,1-4H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,16-,17-/m0/s1
InChIKeySUOJLINAWICZGF-VOGSPBGVSA-N
MW452.52 g/mol
LogP4.10
Rot. Bonds4

About (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide

(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide (PubChem CID 167449447) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide
PubChem CID167449447
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide
SMILESO=C(NO)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12
InChIInChI=1S/C22H21FN6O2S/c23-12-7-14-15(9-25-18(14)24-8-12)20-27-19(13-5-6-32-22(13)28-20)26-17-11-3-1-10(2-4-11)16(17)21(30)29-31/h5-11,16-17,31H,1-4H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,16-,17-/m0/s1
InChIKeySUOJLINAWICZGF-VOGSPBGVSA-N
XLogP4.10
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide (CID 167449447) is (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide is O=C(NO)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nc2sccc12.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is SUOJLINAWICZGF-VOGSPBGVSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c23-12-7-14-15(9-25-18(14)24-8-12)20-27-19(13-5-6-32-22(13)28-20)26-17-11-3-1-10(2-4-11)16(17)21(30)29-31/h5-11,16-17,31H,1-4H2,(H,24,25)(H,29,30)(H,26,27,28)/t10?,11?,16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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)thieno[2,3-d]pyrimidin-4-yl]amino]-N-hydroxybicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 167449447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).