6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

C32H27F3N8O2 — CID 153178659

IUPAC6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C32H27F3N8O2/c1-19-10-11-23-22(12-14-37-29(23)41-20-6-4-7-21(16-20)45-32(33,34)35)26(19)42-30-24(8-5-13-36-30)27-28-31(39-17-38-27)43(18-40-28)25-9-2-3-15-44-25/h4-8,10-14,16-18,25H,2-3,9,15H2,1H3,(H,36,42)(H,37,41)
InChIKeyWFSIBGVRSGBONJ-UHFFFAOYSA-N
MW612.62 g/mol
LogP7.83
Rot. Bonds7

About 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine

6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (PubChem CID 153178659) has the molecular formula C32H27F3N8O2 and a molecular weight of 612.62 g/mol. Its IUPAC name is 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
PubChem CID153178659
Molecular FormulaC32H27F3N8O2
Molecular Weight612.62 g/mol
Exact Mass612.22
IUPAC Name6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C32H27F3N8O2/c1-19-10-11-23-22(12-14-37-29(23)41-20-6-4-7-21(16-20)45-32(33,34)35)26(19)42-30-24(8-5-13-36-30)27-28-31(39-17-38-27)43(18-40-28)25-9-2-3-15-44-25/h4-8,10-14,16-18,25H,2-3,9,15H2,1H3,(H,36,42)(H,37,41)
InChIKeyWFSIBGVRSGBONJ-UHFFFAOYSA-N
XLogP7.83
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (CID 153178659) is 6-methyl-5-N-[3-[9-(oxan-2-yl)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-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The InChIKey is WFSIBGVRSGBONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N8O2/c1-19-10-11-23-22(12-14-37-29(23)41-20-6-4-7-21(16-20)45-32(33,34)35)26(19)42-30-24(8-5-13-36-30)27-28-31(39-17-38-27)43(18-40-28)25-9-2-3-15-44-25/h4-8,10-14,16-18,25H,2-3,9,15H2,1H3,(H,36,42)(H,37,41).
What are the key properties of 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine has a molecular weight of 612.62 g/mol, XLogP of 7.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 153178659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).