(2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C27H24N6O2 — CID 154031306

About (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

(2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 154031306) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 154031306
• Molecular Formula: C27H24N6O2
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.20
• IUPAC Name: (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C#Cc2ccccc2)nc(-c2c[nH]c3ncncc23)n1
• InChI: InChI=1S/C27H24N6O2/c34-27(35)23-17-7-9-18(10-8-17)24(23)32-22-12-19(11-6-16-4-2-1-3-5-16)31-26(33-22)21-14-29-25-20(21)13-28-15-30-25/h1-5,12-15,17-18,23-24H,7-10H2,(H,34,35)(H,28,29,30)(H,31,32,33)/t17?,18?,23-,24-/m0/s1
• InChIKey: GOENGKJSZZRGTP-OSZFHHHMSA-N
• XLogP: 4.12
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 154031306) is (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(C#Cc2ccccc2)nc(-c2c[nH]c3ncncc23)n1.

What is the InChIKey of (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is GOENGKJSZZRGTP-OSZFHHHMSA-N. The full InChI is InChI=1S/C27H24N6O2/c34-27(35)23-17-7-9-18(10-8-17)24(23)32-22-12-19(11-6-16-4-2-1-3-5-16)31-26(33-22)21-14-29-25-20(21)13-28-15-30-25/h1-5,12-15,17-18,23-24H,7-10H2,(H,34,35)(H,28,29,30)(H,31,32,33)/t17?,18?,23-,24-/m0/s1.

What are the key properties of (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

(2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 464.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[6-(2-phenylethynyl)-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 154031306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).