N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine

C27H28FN5O — CID 11419731

IUPACN-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCC(C)(C)c1ccc(Nc2ncc(-c3ccnc(N4CCOCC4)n3)c3cc(F)ccc23)cc1
InChIInChI=1S/C27H28FN5O/c1-27(2,3)18-4-7-20(8-5-18)31-25-21-9-6-19(28)16-22(21)23(17-30-25)24-10-11-29-26(32-24)33-12-14-34-15-13-33/h4-11,16-17H,12-15H2,1-3H3,(H,30,31)
InChIKeyCOQLKWYRUVOREY-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.71
Rot. Bonds4

About N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine

N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine (PubChem CID 11419731) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine
PubChem CID11419731
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC NameN-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine
SMILESCC(C)(C)c1ccc(Nc2ncc(-c3ccnc(N4CCOCC4)n3)c3cc(F)ccc23)cc1
InChIInChI=1S/C27H28FN5O/c1-27(2,3)18-4-7-20(8-5-18)31-25-21-9-6-19(28)16-22(21)23(17-30-25)24-10-11-29-26(32-24)33-12-14-34-15-13-33/h4-11,16-17H,12-15H2,1-3H3,(H,30,31)
InChIKeyCOQLKWYRUVOREY-UHFFFAOYSA-N
XLogP5.71
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine?
The IUPAC name of N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine (CID 11419731) is N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine is CC(C)(C)c1ccc(Nc2ncc(-c3ccnc(N4CCOCC4)n3)c3cc(F)ccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine?
The InChIKey is COQLKWYRUVOREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-27(2,3)18-4-7-20(8-5-18)31-25-21-9-6-19(28)16-22(21)23(17-30-25)24-10-11-29-26(32-24)33-12-14-34-15-13-33/h4-11,16-17H,12-15H2,1-3H3,(H,30,31).
What are the key properties of N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine?
N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine has a molecular weight of 457.55 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-6-fluoro-4-(2-morpholin-4-ylpyrimidin-4-yl)isoquinolin-1-amine is sourced from PubChem (CID 11419731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).