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

C26H19F3N6 — CID 24862754

IUPAC6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(N)nccc2c1N(c1cccc(C(F)(F)F)c1)c1ncccc1-c1ccncn1
InChIInChI=1S/C26H19F3N6/c1-16-7-8-20-19(9-13-32-24(20)30)23(16)35(18-5-2-4-17(14-18)26(27,28)29)25-21(6-3-11-33-25)22-10-12-31-15-34-22/h2-15H,1H3,(H2,30,32)
InChIKeyXAYRUMWAPQLKNG-UHFFFAOYSA-N
MW472.47 g/mol
LogP6.47
Rot. Bonds4

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

6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine (PubChem CID 24862754) has the molecular formula C26H19F3N6 and a molecular weight of 472.47 g/mol. Its IUPAC name is 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine
PubChem CID24862754
Molecular FormulaC26H19F3N6
Molecular Weight472.47 g/mol
Exact Mass472.16
IUPAC Name6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(N)nccc2c1N(c1cccc(C(F)(F)F)c1)c1ncccc1-c1ccncn1
InChIInChI=1S/C26H19F3N6/c1-16-7-8-20-19(9-13-32-24(20)30)23(16)35(18-5-2-4-17(14-18)26(27,28)29)25-21(6-3-11-33-25)22-10-12-31-15-34-22/h2-15H,1H3,(H2,30,32)
InChIKeyXAYRUMWAPQLKNG-UHFFFAOYSA-N
XLogP6.47
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine (CID 24862754) is 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine is Cc1ccc2c(N)nccc2c1N(c1cccc(C(F)(F)F)c1)c1ncccc1-c1ccncn1.
What is the InChIKey of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine?
The InChIKey is XAYRUMWAPQLKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6/c1-16-7-8-20-19(9-13-32-24(20)30)23(16)35(18-5-2-4-17(14-18)26(27,28)29)25-21(6-3-11-33-25)22-10-12-31-15-34-22/h2-15H,1H3,(H2,30,32).
What are the key properties of 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine?
6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine has a molecular weight of 472.47 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-N-(3-pyrimidin-4-yl-2-pyridinyl)-5-N-[3-(trifluoromethyl)phenyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 24862754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).