6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine

C62H49F6N13O3 — CID 158313085

IUPAC6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C33H28F3N7O2.C29H21F3N6O/c1-20-10-11-24-23(12-14-38-31(24)42-21-6-4-7-22(16-21)45-33(34,35)36)26(20)17-27-25(8-5-13-37-27)29-30-32(40-18-39-29)43(19-41-30)28-9-2-3-15-44-28;1-17-7-8-21-20(9-12-35-28(21)38-18-4-2-5-19(14-18)39-29(30,31)32)23(17)15-25-22(6-3-11-33-25)26-27-24(10-13-34-27)36-16-37-26/h4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9,11-14,16H,10,15H2,1H3,(H,35,38)
InChIKeyGNXKHVCXOCJZFD-UHFFFAOYSA-N
MW1138.15 g/mol
LogP14.56
Rot. Bonds13

About 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine

6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (PubChem CID 158313085) has the molecular formula C62H49F6N13O3 and a molecular weight of 1138.15 g/mol. Its IUPAC name is 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
PubChem CID158313085
Molecular FormulaC62H49F6N13O3
Molecular Weight1138.15 g/mol
Exact Mass1137.40
IUPAC Name6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C33H28F3N7O2.C29H21F3N6O/c1-20-10-11-24-23(12-14-38-31(24)42-21-6-4-7-22(16-21)45-33(34,35)36)26(20)17-27-25(8-5-13-37-27)29-30-32(40-18-39-29)43(19-41-30)28-9-2-3-15-44-28;1-17-7-8-21-20(9-12-35-28(21)38-18-4-2-5-19(14-18)39-29(30,31)32)23(17)15-25-22(6-3-11-33-25)26-27-24(10-13-34-27)36-16-37-26/h4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9,11-14,16H,10,15H2,1H3,(H,35,38)
InChIKeyGNXKHVCXOCJZFD-UHFFFAOYSA-N
XLogP14.56
TPSA185.05 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.15
LogP ≤ 514.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine with MolForge

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Related Compounds

Lut-014
CID 138319775
N-cyclohexyl-4-(5-methoxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 71583987
7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-methylquinolin-2-amine
CID 156304149
1-[2-(4-Imidazo[1,2-a]pyrazin-3-ylphenoxy)pyrimidin-5-yl]-3-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]urea
CID 118596911
N-cyclohexyl-4-(6-methoxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-amine
CID 71583988
2-[[8-(4-Methoxypiperidin-1-yl)-5-(6-piperazin-1-yl-3-pyridinyl)imidazo[1,2-a]pyrazin-2-yl]methoxy]quinoline
CID 117728042
4-[5-(2-Piperazin-1-ylpyrimidin-5-yl)-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 123133253
US10703755, Example 376
CID 132077170
US10703755, Example 327
CID 138701021
5-(3-fluoro-1-methylpiperidin-4-yl)oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 146250710
5-[(2S,4S)-2-(difluoromethyl)piperidin-4-yl]oxy-N-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylphenyl)quinazolin-4-amine
CID 146251045
US11420970, Example 207
CID 156073154

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The IUPAC name of 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine (CID 158313085) is 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The canonical SMILES for 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine is Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
The InChIKey is GNXKHVCXOCJZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N7O2.C29H21F3N6O/c1-20-10-11-24-23(12-14-38-31(24)42-21-6-4-7-22(16-21)45-33(34,35)36)26(20)17-27-25(8-5-13-37-27)29-30-32(40-18-39-29)43(19-41-30)28-9-2-3-15-44-28;1-17-7-8-21-20(9-12-35-28(21)38-18-4-2-5-19(14-18)39-29(30,31)32)23(17)15-25-22(6-3-11-33-25)26-27-24(10-13-34-27)36-16-37-26/h4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9,11-14,16H,10,15H2,1H3,(H,35,38).
What are the key properties of 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine?
6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine has a molecular weight of 1138.15 g/mol, XLogP of 14.56, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 158313085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).