N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine

C28H30N4O — CID 69475049

IUPACN-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine
SMILESCC(C)(C)c1ccc(Nc2ncc(-c3ccnc(C4CCOCC4)n3)c3ccccc23)cc1
InChIInChI=1S/C28H30N4O/c1-28(2,3)20-8-10-21(11-9-20)31-27-23-7-5-4-6-22(23)24(18-30-27)25-12-15-29-26(32-25)19-13-16-33-17-14-19/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,30,31)
InChIKeyPOAKHDOBVIWTLF-UHFFFAOYSA-N
MW438.58 g/mol
LogP6.63
Rot. Bonds4

About N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine

N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine (PubChem CID 69475049) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine
PubChem CID69475049
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC NameN-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine
SMILESCC(C)(C)c1ccc(Nc2ncc(-c3ccnc(C4CCOCC4)n3)c3ccccc23)cc1
InChIInChI=1S/C28H30N4O/c1-28(2,3)20-8-10-21(11-9-20)31-27-23-7-5-4-6-22(23)24(18-30-27)25-12-15-29-26(32-25)19-13-16-33-17-14-19/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,30,31)
InChIKeyPOAKHDOBVIWTLF-UHFFFAOYSA-N
XLogP6.63
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine?
The IUPAC name of N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine (CID 69475049) is N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine is CC(C)(C)c1ccc(Nc2ncc(-c3ccnc(C4CCOCC4)n3)c3ccccc23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine?
The InChIKey is POAKHDOBVIWTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O/c1-28(2,3)20-8-10-21(11-9-20)31-27-23-7-5-4-6-22(23)24(18-30-27)25-12-15-29-26(32-25)19-13-16-33-17-14-19/h4-12,15,18-19H,13-14,16-17H2,1-3H3,(H,30,31).
What are the key properties of N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine?
N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine has a molecular weight of 438.58 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[2-(oxan-4-yl)pyrimidin-4-yl]isoquinolin-1-amine is sourced from PubChem (CID 69475049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).