2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C27H31F3N8O — CID 25271454

IUPAC2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N2CCc3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)ccc3C2)n1
InChIInChI=1S/C27H31F3N8O/c1-31-24-33-25(37-13-11-36(2)12-14-37)35-26(34-24)38-10-9-19-15-20(5-6-21(19)17-38)23(39)32-16-18-3-7-22(8-4-18)27(28,29)30/h3-8,15H,9-14,16-17H2,1-2H3,(H,32,39)(H,31,33,34,35)
InChIKeyDETGONZENDJJOI-UHFFFAOYSA-N
MW540.59 g/mol
LogP3.18
Rot. Bonds6

About 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 25271454) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID25271454
Molecular FormulaC27H31F3N8O
Molecular Weight540.59 g/mol
Exact Mass540.26
IUPAC Name2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCNc1nc(N2CCN(C)CC2)nc(N2CCc3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)ccc3C2)n1
InChIInChI=1S/C27H31F3N8O/c1-31-24-33-25(37-13-11-36(2)12-14-37)35-26(34-24)38-10-9-19-15-20(5-6-21(19)17-38)23(39)32-16-18-3-7-22(8-4-18)27(28,29)30/h3-8,15H,9-14,16-17H2,1-2H3,(H,32,39)(H,31,33,34,35)
InChIKeyDETGONZENDJJOI-UHFFFAOYSA-N
XLogP3.18
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide with MolForge

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Related Compounds

2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 25266234
3-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67160968
2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 25266584
3-cyclobutyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161977
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 122357061
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 50944989
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)benzamide
CID 55801413
4-chloro-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
CID 56685918
3-cyclobutyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 67161575
5-methyl-4-[[[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 164621945
N-[[4-(trifluoromethyl)phenyl]methyl]quinoline-6-carboxamide
CID 71822071
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 25271454) is 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CNc1nc(N2CCN(C)CC2)nc(N2CCc3cc(C(=O)NCc4ccc(C(F)(F)F)cc4)ccc3C2)n1.
What is the InChIKey of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is DETGONZENDJJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-31-24-33-25(37-13-11-36(2)12-14-37)35-26(34-24)38-10-9-19-15-20(5-6-21(19)17-38)23(39)32-16-18-3-7-22(8-4-18)27(28,29)30/h3-8,15H,9-14,16-17H2,1-2H3,(H,32,39)(H,31,33,34,35).
What are the key properties of 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 540.59 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 25271454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).