(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine

C21H16F2N4 — CID 71187544

IUPAC(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine
SMILESN[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1
InChIInChI=1S/C21H16F2N4/c22-17-5-13(6-18(23)9-17)7-20(24)21-19(11-26-12-27-21)15-1-2-16-10-25-4-3-14(16)8-15/h1-6,8-12,20H,7,24H2/t20-/m0/s1
InChIKeyKLRRRWGPECYBPC-FQEVSTJZSA-N
MW362.38 g/mol
LogP4.21
Rot. Bonds4

About (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine

(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine (PubChem CID 71187544) has the molecular formula C21H16F2N4 and a molecular weight of 362.38 g/mol. Its IUPAC name is (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine.

Molecular Properties

Compound Name(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine
PubChem CID71187544
Molecular FormulaC21H16F2N4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Name(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine
SMILESN[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1
InChIInChI=1S/C21H16F2N4/c22-17-5-13(6-18(23)9-17)7-20(24)21-19(11-26-12-27-21)15-1-2-16-10-25-4-3-14(16)8-15/h1-6,8-12,20H,7,24H2/t20-/m0/s1
InChIKeyKLRRRWGPECYBPC-FQEVSTJZSA-N
XLogP4.21
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine?
The IUPAC name of (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine (CID 71187544) is (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine.
What is the SMILES notation for (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine?
The canonical SMILES for (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine is N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cnccc2c1.
What is the InChIKey of (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine?
The InChIKey is KLRRRWGPECYBPC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16F2N4/c22-17-5-13(6-18(23)9-17)7-20(24)21-19(11-26-12-27-21)15-1-2-16-10-25-4-3-14(16)8-15/h1-6,8-12,20H,7,24H2/t20-/m0/s1.
What are the key properties of (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine?
(1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine has a molecular weight of 362.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,5-difluorophenyl)-1-(5-isoquinolin-6-ylpyrimidin-4-yl)ethanamine is sourced from PubChem (CID 71187544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).