3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine

C26H19F3N6O — CID 67436678

IUPAC3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCOc1cc(-c2cc3c(Nc4ncccc4-c4ccncn4)cccc3c(N)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N6O/c1-36-17-11-15(10-16(12-17)26(27,28)29)23-13-20-18(24(30)34-23)4-2-6-22(20)35-25-19(5-3-8-32-25)21-7-9-31-14-33-21/h2-14H,1H3,(H2,30,34)(H,32,35)
InChIKeyJQNDZVBGRGBEOK-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.11
Rot. Bonds5

About 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine

3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (PubChem CID 67436678) has the molecular formula C26H19F3N6O and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.

Molecular Properties

Compound Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
PubChem CID67436678
Molecular FormulaC26H19F3N6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Name3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCOc1cc(-c2cc3c(Nc4ncccc4-c4ccncn4)cccc3c(N)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19F3N6O/c1-36-17-11-15(10-16(12-17)26(27,28)29)23-13-20-18(24(30)34-23)4-2-6-22(20)35-25-19(5-3-8-32-25)21-7-9-31-14-33-21/h2-14H,1H3,(H2,30,34)(H,32,35)
InChIKeyJQNDZVBGRGBEOK-UHFFFAOYSA-N
XLogP6.11
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The IUPAC name of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (CID 67436678) is 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.
What is the SMILES notation for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The canonical SMILES for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is COc1cc(-c2cc3c(Nc4ncccc4-c4ccncn4)cccc3c(N)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The InChIKey is JQNDZVBGRGBEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O/c1-36-17-11-15(10-16(12-17)26(27,28)29)23-13-20-18(24(30)34-23)4-2-6-22(20)35-25-19(5-3-8-32-25)21-7-9-31-14-33-21/h2-14H,1H3,(H2,30,34)(H,32,35).
What are the key properties of 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine has a molecular weight of 488.47 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-5-(trifluoromethyl)phenyl]-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is sourced from PubChem (CID 67436678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).