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

C23H18FN5 — CID 134189382

IUPAC5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C23H18FN5/c1-29-12-19(20-22(25)27-13-28-23(20)29)17-8-7-15-10-16(26-11-18(15)21(17)24)9-14-5-3-2-4-6-14/h2-8,10-13H,9H2,1H3,(H2,25,27,28)
InChIKeyXCAZWGMWXSIKJE-UHFFFAOYSA-N
MW383.43 g/mol
LogP4.50
Rot. Bonds3

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

5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189382) has the molecular formula C23H18FN5 and a molecular weight of 383.43 g/mol. Its IUPAC name is 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189382
Molecular FormulaC23H18FN5
Molecular Weight383.43 g/mol
Exact Mass383.15
IUPAC Name5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2F)c2c(N)ncnc21
InChIInChI=1S/C23H18FN5/c1-29-12-19(20-22(25)27-13-28-23(20)29)17-8-7-15-10-16(26-11-18(15)21(17)24)9-14-5-3-2-4-6-14/h2-8,10-13H,9H2,1H3,(H2,25,27,28)
InChIKeyXCAZWGMWXSIKJE-UHFFFAOYSA-N
XLogP4.50
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 134189382) is 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2F)c2c(N)ncnc21.
What is the InChIKey of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XCAZWGMWXSIKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5/c1-29-12-19(20-22(25)27-13-28-23(20)29)17-8-7-15-10-16(26-11-18(15)21(17)24)9-14-5-3-2-4-6-14/h2-8,10-13H,9H2,1H3,(H2,25,27,28).
What are the key properties of 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 383.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-8-fluoroisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).