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

C24H26FIN7O2S- — CID 167449462

IUPAC(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide
SMILESCC(C)[I-]ONC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12
InChIInChI=1S/C24H26FIN7O2S/c1-11(2)26-35-33-23(34)17-12-3-5-13(6-4-12)18(17)28-21-15-7-8-36-24(15)30-22(29-21)19-16-9-14(25)10-27-20(16)32-31-19/h7-13,17-18H,3-6H2,1-2H3,(H,33,34)(H,27,31,32)(H,28,29,30)/q-1/t12?,13?,17-,18-/m0/s1
InChIKeyFGVYJISHWHIGKN-YCWMGOOZSA-N
MW622.49 g/mol
LogP1.45
Rot. Bonds7

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

(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide (PubChem CID 167449462) has the molecular formula C24H26FIN7O2S- and a molecular weight of 622.49 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide
PubChem CID167449462
Molecular FormulaC24H26FIN7O2S-
Molecular Weight622.49 g/mol
Exact Mass622.09
IUPAC Name(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide
SMILESCC(C)[I-]ONC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12
InChIInChI=1S/C24H26FIN7O2S/c1-11(2)26-35-33-23(34)17-12-3-5-13(6-4-12)18(17)28-21-15-7-8-36-24(15)30-22(29-21)19-16-9-14(25)10-27-20(16)32-31-19/h7-13,17-18H,3-6H2,1-2H3,(H,33,34)(H,27,31,32)(H,28,29,30)/q-1/t12?,13?,17-,18-/m0/s1
InChIKeyFGVYJISHWHIGKN-YCWMGOOZSA-N
XLogP1.45
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.49
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide with MolForge

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Related Compounds

N-(2-bicyclo[2.2.2]octanyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-amine
CID 135218094
(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
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680
ethyl (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117430
1-[(2S)-3-[[3-fluoro-6-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-isocyano-2-pyridinyl]amino]-2-bicyclo[2.2.2]octanyl]ethanone
CID 158898336
methyl (2R,3R)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylate
CID 161439586
5-fluoro-3-[4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-6-(5-phenylfuran-2-yl)pyrimidin-2-yl]-2H-pyrazolo[3,4-b]pyridine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]thieno[2,3-d]pyrimidin-4-amine;2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-methyl-4-[[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]methyl]pyrrolo[2,3-d]pyrimidine
CID 161012562
(2R,3R)-3-[[5-fluoro-2-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57384867
(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
CID 175855629
7-(2-fluoroethyl)-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-N-(3-methyl-2-bicyclo[2.2.2]octanyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 157136088
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135217957
3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(5-pyrrol-1-ylfuran-2-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155239602

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide (CID 167449462) is (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide is CC(C)[I-]ONC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(F)cc23)nc2sccc12.
What is the InChIKey of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is FGVYJISHWHIGKN-YCWMGOOZSA-N. The full InChI is InChI=1S/C24H26FIN7O2S/c1-11(2)26-35-33-23(34)17-12-3-5-13(6-4-12)18(17)28-21-15-7-8-36-24(15)30-22(29-21)19-16-9-14(25)10-27-20(16)32-31-19/h7-13,17-18H,3-6H2,1-2H3,(H,33,34)(H,27,31,32)(H,28,29,30)/q-1/t12?,13?,17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide?
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 622.49 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 167449462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).