(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

About (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 135218106) has the molecular formula C27H22F2N6O2S and a molecular weight of 532.58 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID	135218106
Molecular Formula	C27H22F2N6O2S
Molecular Weight	532.58 g/mol
Exact Mass	532.15
IUPAC Name	(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILES	O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2cc3ccccc3s2)nc(-c2[nH]nc3nc(F)c(F)cc23)n1
InChI	InChI=1S/C27H22F2N6O2S/c28-16-10-15-23(34-35-25(15)33-24(16)29)26-30-17(19-9-14-3-1-2-4-18(14)38-19)11-20(32-26)31-22-13-7-5-12(6-8-13)21(22)27(36)37/h1-4,9-13,21-22H,5-8H2,(H,36,37)(H,30,31,32)(H,33,34,35)/t12?,13?,21-,22-/m0/s1
InChIKey	JSVYNXLSJBOKBZ-DRSMGJIXSA-N
XLogP	5.88
TPSA	116.68 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 135218106) is (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2cc3ccccc3s2)nc(-c2[nH]nc3nc(F)c(F)cc23)n1.

What is the InChIKey of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is JSVYNXLSJBOKBZ-DRSMGJIXSA-N. The full InChI is InChI=1S/C27H22F2N6O2S/c28-16-10-15-23(34-35-25(15)33-24(16)29)26-30-17(19-9-14-3-1-2-4-18(14)38-19)11-20(32-26)31-22-13-7-5-12(6-8-13)21(22)27(36)37/h1-4,9-13,21-22H,5-8H2,(H,36,37)(H,30,31,32)(H,33,34,35)/t12?,13?,21-,22-/m0/s1.

What are the key properties of (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-(1-benzothiophen-2-yl)-2-(5,6-difluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 135218106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).