5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C34H27BrF3N9O2 — CID 157058697

About 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 157058697) has the molecular formula C34H27BrF3N9O2 and a molecular weight of 730.55 g/mol. Its IUPAC name is 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 157058697
• Molecular Formula: C34H27BrF3N9O2
• Molecular Weight: 730.55 g/mol
• Exact Mass: 729.14
• IUPAC Name: 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1COC1.Nc1ncnc2c1c(Br)cn2C1COC1
• InChI: InChI=1S/C25H18F3N5O.C9H9BrN4O/c26-15-3-13(4-16(27)7-15)5-17-6-14-1-2-19(23(28)20(14)8-30-17)21-9-33(18-10-34-11-18)25-22(21)24(29)31-12-32-25;10-6-1-14(5-2-15-3-5)9-7(6)8(11)12-4-13-9/h1-4,6-9,12,18H,5,10-11H2,(H2,29,31,32);1,4-5H,2-3H2,(H2,11,12,13)
• InChIKey: ABBHFTHWEKRQJW-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 144.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.55
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 157058697) is 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1COC1.Nc1ncnc2c1c(Br)cn2C1COC1.

What is the InChIKey of 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ABBHFTHWEKRQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O.C9H9BrN4O/c26-15-3-13(4-16(27)7-15)5-17-6-14-1-2-19(23(28)20(14)8-30-17)21-9-33(18-10-34-11-18)25-22(21)24(29)31-12-32-25;10-6-1-14(5-2-15-3-5)9-7(6)8(11)12-4-13-9/h1-4,6-9,12,18H,5,10-11H2,(H2,29,31,32);1,4-5H,2-3H2,(H2,11,12,13).

What are the key properties of 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?

5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 730.55 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine;5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 157058697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).