3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile

C23H20N6 — CID 44527453

IUPAC3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C#N)Cc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIInChI=1S/C23H20N6/c1-14(12-24)10-15-2-4-16(5-3-15)20-13-28-22(25)19-11-17(6-7-18(19)20)21-8-9-27-23(26)29-21/h2-9,11,13-14H,10H2,1H3,(H2,25,28)(H2,26,27,29)
InChIKeyOGPLDBLMSHXXAO-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.23
Rot. Bonds4

About 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile

3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile (PubChem CID 44527453) has the molecular formula C23H20N6 and a molecular weight of 380.46 g/mol. Its IUPAC name is 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile
PubChem CID44527453
Molecular FormulaC23H20N6
Molecular Weight380.46 g/mol
Exact Mass380.17
IUPAC Name3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C#N)Cc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIInChI=1S/C23H20N6/c1-14(12-24)10-15-2-4-16(5-3-15)20-13-28-22(25)19-11-17(6-7-18(19)20)21-8-9-27-23(26)29-21/h2-9,11,13-14H,10H2,1H3,(H2,25,28)(H2,26,27,29)
InChIKeyOGPLDBLMSHXXAO-UHFFFAOYSA-N
XLogP4.23
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile (CID 44527453) is 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile is CC(C#N)Cc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1.
What is the InChIKey of 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is OGPLDBLMSHXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6/c1-14(12-24)10-15-2-4-16(5-3-15)20-13-28-22(25)19-11-17(6-7-18(19)20)21-8-9-27-23(26)29-21/h2-9,11,13-14H,10H2,1H3,(H2,25,28)(H2,26,27,29).
What are the key properties of 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile?
3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 380.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-amino-7-(2-aminopyrimidin-4-yl)isoquinolin-4-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 44527453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).