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

C25H18F3N5O — CID 134189387

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1COC1
InChIInChI=1S/C25H18F3N5O/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/h1-4,6-9,12,18H,5,10-11H2,(H2,29,31,32)
InChIKeyXKEKLRKFUGYDBF-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.81
Rot. Bonds4

About 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-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 134189387) has the molecular formula C25H18F3N5O and a molecular weight of 461.45 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189387
Molecular FormulaC25H18F3N5O
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3cc(Cc4cc(F)cc(F)c4)ncc3c1F)cn2C1COC1
InChIInChI=1S/C25H18F3N5O/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/h1-4,6-9,12,18H,5,10-11H2,(H2,29,31,32)
InChIKeyXKEKLRKFUGYDBF-UHFFFAOYSA-N
XLogP4.81
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189387) is 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-[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-[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.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XKEKLRKFUGYDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O/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/h1-4,6-9,12,18H,5,10-11H2,(H2,29,31,32).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-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 461.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134189387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).