bis(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

C83H70F9N17O5 — CID 159026080

IUPACbis(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)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N
InChIInChI=1S/2C33H28F3N7O2.C17H14F3N3O/c2*1-20-10-11-24-23(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/h2*4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9H,21H2,1H3,(H,22,23)
InChIKeyJUHJNQJSBKIOQL-UHFFFAOYSA-N
MW1556.57 g/mol
LogP20.12
Rot. Bonds17

About bis(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

bis(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 159026080) has the molecular formula C83H70F9N17O5 and a molecular weight of 1556.57 g/mol. Its IUPAC name is bis(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 Namebis(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 CID159026080
Molecular FormulaC83H70F9N17O5
Molecular Weight1556.57 g/mol
Exact Mass1555.56
IUPAC Namebis(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)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N
InChIInChI=1S/2C33H28F3N7O2.C17H14F3N3O/c2*1-20-10-11-24-23(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/h2*4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9H,21H2,1H3,(H,22,23)
InChIKeyJUHJNQJSBKIOQL-UHFFFAOYSA-N
XLogP20.12
TPSA259.91 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001556.57
LogP ≤ 520.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze bis(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
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
7-[5-[(2-ethyl-4-piperazin-1-ylquinolin-7-yl)oxymethyl]-3-pyridinyl]-5-[(2R)-oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304040

Frequently Asked Questions

What is the IUPAC name of bis(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 bis(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 159026080) is bis(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 bis(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 bis(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)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1N.
What is the InChIKey of bis(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 JUHJNQJSBKIOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H28F3N7O2.C17H14F3N3O/c2*1-20-10-11-24-23(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/h2*4-8,10-14,16,18-19,28H,2-3,9,15,17H2,1H3,(H,38,42);2-9H,21H2,1H3,(H,22,23).
What are the key properties of bis(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?
bis(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 1556.57 g/mol, XLogP of 20.12, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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 159026080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).