5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C26H21F3N6 — CID 134189372

IUPAC5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CC(n2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N6/c1-34-10-19(11-34)35-12-22(23-25(30)32-13-33-26(23)35)20-3-2-15-7-18(31-9-21(15)24(20)29)6-14-4-16(27)8-17(28)5-14/h2-5,7-9,12-13,19H,6,10-11H2,1H3,(H2,30,32,33)
InChIKeyKXKCCIKUSNWKIX-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.72
Rot. Bonds4

About 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189372) has the molecular formula C26H21F3N6 and a molecular weight of 474.49 g/mol. Its IUPAC name is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189372
Molecular FormulaC26H21F3N6
Molecular Weight474.49 g/mol
Exact Mass474.18
IUPAC Name5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CC(n2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N6/c1-34-10-19(11-34)35-12-22(23-25(30)32-13-33-26(23)35)20-3-2-15-7-18(31-9-21(15)24(20)29)6-14-4-16(27)8-17(28)5-14/h2-5,7-9,12-13,19H,6,10-11H2,1H3,(H2,30,32,33)
InChIKeyKXKCCIKUSNWKIX-UHFFFAOYSA-N
XLogP4.72
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.72
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-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 134189372) is 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-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-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is CN1CC(n2cc(-c3ccc4cc(Cc5cc(F)cc(F)c5)ncc4c3F)c3c(N)ncnc32)C1.
What is the InChIKey of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KXKCCIKUSNWKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6/c1-34-10-19(11-34)35-12-22(23-25(30)32-13-33-26(23)35)20-3-2-15-7-18(31-9-21(15)24(20)29)6-14-4-16(27)8-17(28)5-14/h2-5,7-9,12-13,19H,6,10-11H2,1H3,(H2,30,32,33).
What are the key properties of 5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-[3-[(3,5-difluorophenyl)methyl]-8-fluoroisoquinolin-7-yl]-7-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 474.49 g/mol, XLogP of 4.72, 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-(1-methylazetidin-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).