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

C23H16F3N5 — CID 134189374

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C23H16F3N5/c1-31-10-19(20-22(27)29-11-30-23(20)31)17-3-2-13-7-16(28-9-18(13)21(17)26)6-12-4-14(24)8-15(25)5-12/h2-5,7-11H,6H2,1H3,(H2,27,29,30)
InChIKeyAWOUOBPIKAXFPV-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.77
Rot. Bonds3

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

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189374) has the molecular formula C23H16F3N5 and a molecular weight of 419.41 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189374
Molecular FormulaC23H16F3N5
Molecular Weight419.41 g/mol
Exact Mass419.14
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc3cc(Cc4cc(F)cc(F)c4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C23H16F3N5/c1-31-10-19(20-22(27)29-11-30-23(20)31)17-3-2-13-7-16(28-9-18(13)21(17)26)6-12-4-14(24)8-15(25)5-12/h2-5,7-11H,6H2,1H3,(H2,27,29,30)
InChIKeyAWOUOBPIKAXFPV-UHFFFAOYSA-N
XLogP4.77
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 134189374) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(-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-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AWOUOBPIKAXFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5/c1-31-10-19(20-22(27)29-11-30-23(20)31)17-3-2-13-7-16(28-9-18(13)21(17)26)6-12-4-14(24)8-15(25)5-12/h2-5,7-11H,6H2,1H3,(H2,27,29,30).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 419.41 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).