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

C25H20F3N5O — CID 139368461

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C25H20F3N5O/c1-34-5-4-33-12-21(22-24(29)31-13-32-25(22)33)19-3-2-15-9-18(30-11-20(15)23(19)28)8-14-6-16(26)10-17(27)7-14/h2-3,6-7,9-13H,4-5,8H2,1H3,(H2,29,31,32)
InChIKeyAVOYZKHZFXIOPR-UHFFFAOYSA-N
MW463.46 g/mol
LogP4.88
Rot. Bonds6

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

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139368461) has the molecular formula C25H20F3N5O and a molecular weight of 463.46 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139368461
Molecular FormulaC25H20F3N5O
Molecular Weight463.46 g/mol
Exact Mass463.16
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOCCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C25H20F3N5O/c1-34-5-4-33-12-21(22-24(29)31-13-32-25(22)33)19-3-2-15-9-18(30-11-20(15)23(19)28)8-14-6-16(26)10-17(27)7-14/h2-3,6-7,9-13H,4-5,8H2,1H3,(H2,29,31,32)
InChIKeyAVOYZKHZFXIOPR-UHFFFAOYSA-N
XLogP4.88
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 54.88
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-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 139368461) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine is COCCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AVOYZKHZFXIOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O/c1-34-5-4-33-12-21(22-24(29)31-13-32-25(22)33)19-3-2-15-9-18(30-11-20(15)23(19)28)8-14-6-16(26)10-17(27)7-14/h2-3,6-7,9-13H,4-5,8H2,1H3,(H2,29,31,32).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 463.46 g/mol, XLogP of 4.88, 6 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-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139368461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).