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

C65H56F7N15O4 — CID 159606925

IUPAC6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C33H28F3N7O2.C17H14F3N3O.C15H14FN5O/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;1-10-5-6-14-13(15(10)21)7-8-22-16(14)23-11-3-2-4-12(9-11)24-17(18,19)20;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11/h4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9H,21H2,1H3,(H,22,23);3-4,6,8-9,11H,1-2,5,7H2
InChIKeyMMESQKJAFAHWAH-UHFFFAOYSA-N
MW1244.25 g/mol
LogP15.17
Rot. Bonds12

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

6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (PubChem CID 159606925) has the molecular formula C65H56F7N15O4 and a molecular weight of 1244.25 g/mol. Its IUPAC name is 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
PubChem CID159606925
Molecular FormulaC65H56F7N15O4
Molecular Weight1244.25 g/mol
Exact Mass1243.45
IUPAC Name6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C33H28F3N7O2.C17H14F3N3O.C15H14FN5O/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;1-10-5-6-14-13(15(10)21)7-8-22-16(14)23-11-3-2-4-12(9-11)24-17(18,19)20;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11/h4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9H,21H2,1H3,(H,22,23);3-4,6,8-9,11H,1-2,5,7H2
InChIKeyMMESQKJAFAHWAH-UHFFFAOYSA-N
XLogP15.17
TPSA225.76 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001244.25
LogP ≤ 515.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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

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Related Compounds

Lut-014
CID 138319775
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
1-(4-Ethoxy-8-fluoro-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
CID 71763605
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
7-[5-[(4-Piperazin-1-yl-2-propan-2-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156303947
7-[[5-[4-amino-5-(oxolan-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-methylquinolin-2-amine
CID 156303956
7-[[5-[4-amino-5-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-methylquinolin-2-amine
CID 156303966
7-[5-[[4-(4,4-Difluoropiperidin-1-yl)-2-ethylquinolin-7-yl]oxymethyl]-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156303994
7-[5-[(2-Ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304015
7-[[5-[4-amino-5-[(2S)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-N-ethylquinolin-2-amine
CID 156304039

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The IUPAC name of 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine (CID 159606925) is 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The canonical SMILES for 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N.Fc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
The InChIKey is MMESQKJAFAHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N7O2.C17H14F3N3O.C15H14FN5O/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;1-10-5-6-14-13(15(10)21)7-8-22-16(14)23-11-3-2-4-12(9-11)24-17(18,19)20;16-14-10(4-3-6-17-14)12-13-15(19-8-18-12)21(9-20-13)11-5-1-2-7-22-11/h4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9H,21H2,1H3,(H,22,23);3-4,6,8-9,11H,1-2,5,7H2.
What are the key properties of 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine?
6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine has a molecular weight of 1244.25 g/mol, XLogP of 15.17, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3-pyridinyl)-9-(oxan-2-yl)purine;6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]-N-[3-(trifluoromethoxy)phenyl]isoquinolin-1-amine;6-methyl-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 159606925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).