6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

C27H19F3N8O — CID 138319775

IUPAC6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36)
InChIKeyFZPYULHBUBXPIG-UHFFFAOYSA-N
MW528.50 g/mol
LogP6.66
Rot. Bonds6

About 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (PubChem CID 138319775) has the molecular formula C27H19F3N8O and a molecular weight of 528.50 g/mol. Its IUPAC name is 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
PubChem CID138319775
Molecular FormulaC27H19F3N8O
Molecular Weight528.50 g/mol
Exact Mass528.16
IUPAC Name6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12
InChIInChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36)
InChIKeyFZPYULHBUBXPIG-UHFFFAOYSA-N
XLogP6.66
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (CID 138319775) is 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12.
What is the InChIKey of 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The InChIKey is FZPYULHBUBXPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36).
What are the key properties of 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine has a molecular weight of 528.50 g/mol, XLogP of 6.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-N-[3-(7H-purin-6-yl)-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 138319775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).