[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C21H19BrN6O3 — CID 158488423

About [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 158488423) has the molecular formula C21H19BrN6O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

• Compound Name: [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
• PubChem CID: 158488423
• Molecular Formula: C21H19BrN6O3
• Molecular Weight: 483.33 g/mol
• Exact Mass: 482.07
• IUPAC Name: [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
• SMILES: COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4C[C@H]5C[C@@H]4CO5)c(Br)c13)C=NC2
• InChI: InChI=1S/C21H19BrN6O3/c1-30-15-3-11-6-23-5-10(11)2-14(15)26-19-16-17(22)18(27-20(16)25-9-24-19)21(29)28-7-13-4-12(28)8-31-13/h2-3,5,9,12-13H,4,6-8H2,1H3,(H2,24,25,26,27)/t12-,13-/m1/s1
• InChIKey: HIJVJANDZWCFEN-CHWSQXEVSA-N
• XLogP: 3.02
• TPSA: 104.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.33
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

The IUPAC name of [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 158488423) is [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

What is the SMILES notation for [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

The canonical SMILES for [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is COc1cc2c(cc1Nc1ncnc3[nH]c(C(=O)N4C[C@H]5C[C@@H]4CO5)c(Br)c13)C=NC2.

What is the InChIKey of [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

The InChIKey is HIJVJANDZWCFEN-CHWSQXEVSA-N. The full InChI is InChI=1S/C21H19BrN6O3/c1-30-15-3-11-6-23-5-10(11)2-14(15)26-19-16-17(22)18(27-20(16)25-9-24-19)21(29)28-7-13-4-12(28)8-31-13/h2-3,5,9,12-13H,4,6-8H2,1H3,(H2,24,25,26,27)/t12-,13-/m1/s1.

What are the key properties of [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?

[5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 483.33 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-4-[(6-methoxy-1H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 158488423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).