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

C23H19N5 — CID 134189434

IUPAC5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2)c2c(N)ncnc21
InChIInChI=1S/C23H19N5/c1-28-13-20(21-22(24)26-14-27-23(21)28)17-8-7-16-11-19(25-12-18(16)10-17)9-15-5-3-2-4-6-15/h2-8,10-14H,9H2,1H3,(H2,24,26,27)
InChIKeyXSIJHFKCNWNKFY-UHFFFAOYSA-N
MW365.44 g/mol
LogP4.36
Rot. Bonds3

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

5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134189434) has the molecular formula C23H19N5 and a molecular weight of 365.44 g/mol. Its IUPAC name is 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134189434
Molecular FormulaC23H19N5
Molecular Weight365.44 g/mol
Exact Mass365.16
IUPAC Name5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2)c2c(N)ncnc21
InChIInChI=1S/C23H19N5/c1-28-13-20(21-22(24)26-14-27-23(21)28)17-8-7-16-11-19(25-12-18(16)10-17)9-15-5-3-2-4-6-15/h2-8,10-14H,9H2,1H3,(H2,24,26,27)
InChIKeyXSIJHFKCNWNKFY-UHFFFAOYSA-N
XLogP4.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine (CID 134189434) is 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is Cn1cc(-c2ccc3cc(Cc4ccccc4)ncc3c2)c2c(N)ncnc21.
What is the InChIKey of 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XSIJHFKCNWNKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5/c1-28-13-20(21-22(24)26-14-27-23(21)28)17-8-7-16-11-19(25-12-18(16)10-17)9-15-5-3-2-4-6-15/h2-8,10-14H,9H2,1H3,(H2,24,26,27).
What are the key properties of 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 365.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylisoquinolin-7-yl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134189434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).