[2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol

C21H22ClFN6O2 — CID 163217066

IUPAC[2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol
SMILESCOc1cc2c(cc1Nc1nnc(Cl)c(Nc3c(F)cccc3CO)n1)CN(C)CC2
InChIInChI=1S/C21H22ClFN6O2/c1-29-7-6-12-9-17(31-2)16(8-14(12)10-29)24-21-26-20(19(22)27-28-21)25-18-13(11-30)4-3-5-15(18)23/h3-5,8-9,30H,6-7,10-11H2,1-2H3,(H2,24,25,26,28)
InChIKeyLNJSCCCXKHUXFJ-UHFFFAOYSA-N
MW444.90 g/mol
LogP3.64
Rot. Bonds6

About [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol

[2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol (PubChem CID 163217066) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol
PubChem CID163217066
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name[2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol
SMILESCOc1cc2c(cc1Nc1nnc(Cl)c(Nc3c(F)cccc3CO)n1)CN(C)CC2
InChIInChI=1S/C21H22ClFN6O2/c1-29-7-6-12-9-17(31-2)16(8-14(12)10-29)24-21-26-20(19(22)27-28-21)25-18-13(11-30)4-3-5-15(18)23/h3-5,8-9,30H,6-7,10-11H2,1-2H3,(H2,24,25,26,28)
InChIKeyLNJSCCCXKHUXFJ-UHFFFAOYSA-N
XLogP3.64
TPSA95.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol with MolForge

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Related Compounds

4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 175716317
3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175722224
4-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291292
5-anilino-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
CID 175722274
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
5-[3-(dimethylcarbamoyl)anilino]-3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218726
5-(2,6-dimethylanilino)-3-[(6-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazine-6-carboxamide
CID 175218927
7-[[5-chloro-4-(2-dimethylphosphoryl-5-fluoro-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 168846362
[6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-pyridinyl]methanol
CID 163290781
tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate
CID 163291234
4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
CID 170076545

Frequently Asked Questions

What is the IUPAC name of [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol?
The IUPAC name of [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol (CID 163217066) is [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol.
What is the SMILES notation for [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol?
The canonical SMILES for [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol is COc1cc2c(cc1Nc1nnc(Cl)c(Nc3c(F)cccc3CO)n1)CN(C)CC2.
What is the InChIKey of [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol?
The InChIKey is LNJSCCCXKHUXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-29-7-6-12-9-17(31-2)16(8-14(12)10-29)24-21-26-20(19(22)27-28-21)25-18-13(11-30)4-3-5-15(18)23/h3-5,8-9,30H,6-7,10-11H2,1-2H3,(H2,24,25,26,28).
What are the key properties of [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol?
[2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol has a molecular weight of 444.90 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-chloro-3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1,2,4-triazin-5-yl]amino]-3-fluorophenyl]methanol is sourced from PubChem (CID 163217066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).