(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C31H27ClFN7O2 — CID 135218076

About (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135218076) has the molecular formula C31H27ClFN7O2 and a molecular weight of 584.06 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 135218076
• Molecular Formula: C31H27ClFN7O2
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.19
• IUPAC Name: (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N(c2ccccc2)c2ccccc2)c1F
• InChI: InChI=1S/C31H27ClFN7O2/c32-19-15-22-26(38-39-27(22)34-16-19)29-36-28(35-25-18-13-11-17(12-14-18)23(25)31(41)42)24(33)30(37-29)40(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-18,23,25H,11-14H2,(H,41,42)(H,34,38,39)(H,35,36,37)/t17?,18?,23-,25-/m0/s1
• InChIKey: OOPLCMOQEBQXSM-UXCOUVBHSA-N
• XLogP: 6.98
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135218076) is (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)nc(N(c2ccccc2)c2ccccc2)c1F.

What is the InChIKey of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is OOPLCMOQEBQXSM-UXCOUVBHSA-N. The full InChI is InChI=1S/C31H27ClFN7O2/c32-19-15-22-26(38-39-27(22)34-16-19)29-36-28(35-25-18-13-11-17(12-14-18)23(25)31(41)42)24(33)30(37-29)40(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,15-18,23,25H,11-14H2,(H,41,42)(H,34,38,39)(H,35,36,37)/t17?,18?,23-,25-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 584.06 g/mol, XLogP of 6.98, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoro-6-(N-phenylanilino)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135218076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).