6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

C26H19F3N6O — CID 67436522

IUPAC6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C26H19F3N6O/c1-16-7-8-20-19(23(16)35-25-21(6-3-11-31-25)22-10-12-30-15-33-22)9-13-32-24(20)34-17-4-2-5-18(14-17)36-26(27,28)29/h2-15H,1H3,(H,31,35)(H,32,34)
InChIKeyDGRGPYCJPVZTGG-UHFFFAOYSA-N
MW488.47 g/mol
LogP6.78
Rot. Bonds6

About 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (PubChem CID 67436522) has the molecular formula C26H19F3N6O and a molecular weight of 488.47 g/mol. Its IUPAC name is 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
PubChem CID67436522
Molecular FormulaC26H19F3N6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Name6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C26H19F3N6O/c1-16-7-8-20-19(23(16)35-25-21(6-3-11-31-25)22-10-12-30-15-33-22)9-13-32-24(20)34-17-4-2-5-18(14-17)36-26(27,28)29/h2-15H,1H3,(H,31,35)(H,32,34)
InChIKeyDGRGPYCJPVZTGG-UHFFFAOYSA-N
XLogP6.78
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (CID 67436522) is 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The InChIKey is DGRGPYCJPVZTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O/c1-16-7-8-20-19(23(16)35-25-21(6-3-11-31-25)22-10-12-30-15-33-22)9-13-32-24(20)34-17-4-2-5-18(14-17)36-26(27,28)29/h2-15H,1H3,(H,31,35)(H,32,34).
What are the key properties of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine has a molecular weight of 488.47 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 67436522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).