N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine

C25H22FN5O — CID 135333487

IUPACN-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine
SMILESCOc1cc(F)cc2c1cc(C)n2CCNc1cc(-c2ccc3ccncc3c2)ncn1
InChIInChI=1S/C25H22FN5O/c1-16-9-21-23(11-20(26)12-24(21)32-2)31(16)8-7-28-25-13-22(29-15-30-25)18-4-3-17-5-6-27-14-19(17)10-18/h3-6,9-15H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyWTOMAYBRBFXSJR-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.21
Rot. Bonds6

About N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine

N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine (PubChem CID 135333487) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine
PubChem CID135333487
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC NameN-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine
SMILESCOc1cc(F)cc2c1cc(C)n2CCNc1cc(-c2ccc3ccncc3c2)ncn1
InChIInChI=1S/C25H22FN5O/c1-16-9-21-23(11-20(26)12-24(21)32-2)31(16)8-7-28-25-13-22(29-15-30-25)18-4-3-17-5-6-27-14-19(17)10-18/h3-6,9-15H,7-8H2,1-2H3,(H,28,29,30)
InChIKeyWTOMAYBRBFXSJR-UHFFFAOYSA-N
XLogP5.21
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine?
The IUPAC name of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine (CID 135333487) is N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine is COc1cc(F)cc2c1cc(C)n2CCNc1cc(-c2ccc3ccncc3c2)ncn1.
What is the InChIKey of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine?
The InChIKey is WTOMAYBRBFXSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-16-9-21-23(11-20(26)12-24(21)32-2)31(16)8-7-28-25-13-22(29-15-30-25)18-4-3-17-5-6-27-14-19(17)10-18/h3-6,9-15H,7-8H2,1-2H3,(H,28,29,30).
What are the key properties of N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine?
N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine has a molecular weight of 427.48 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4-methoxy-2-methylindol-1-yl)ethyl]-6-isoquinolin-7-ylpyrimidin-4-amine is sourced from PubChem (CID 135333487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).