N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine

C29H33N9 — CID 118031584

IUPACN-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine
SMILESCC1(C)CNCc2cc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)ccc21
InChIInChI=1S/C29H33N9/c1-29(2)19-30-18-23-15-24(8-9-25(23)29)35-26-33-20-34-28(36-26)38-12-10-37(11-13-38)27-31-16-22(17-32-27)14-21-6-4-3-5-7-21/h3-9,15-17,20,30H,10-14,18-19H2,1-2H3,(H,33,34,35,36)
InChIKeyBDRHJXIJNPSQQD-UHFFFAOYSA-N
MW507.65 g/mol
LogP3.70
Rot. Bonds6

About N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine

N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine (PubChem CID 118031584) has the molecular formula C29H33N9 and a molecular weight of 507.65 g/mol. Its IUPAC name is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine
PubChem CID118031584
Molecular FormulaC29H33N9
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC NameN-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine
SMILESCC1(C)CNCc2cc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)ccc21
InChIInChI=1S/C29H33N9/c1-29(2)19-30-18-23-15-24(8-9-25(23)29)35-26-33-20-34-28(36-26)38-12-10-37(11-13-38)27-31-16-22(17-32-27)14-21-6-4-3-5-7-21/h3-9,15-17,20,30H,10-14,18-19H2,1-2H3,(H,33,34,35,36)
InChIKeyBDRHJXIJNPSQQD-UHFFFAOYSA-N
XLogP3.70
TPSA94.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine with MolForge

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Related Compounds

N-[4-[4-[5-(pyridin-2-ylmethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 118031476
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(dimethylamino)methyl]phenyl]-1,3,5-triazin-2-amine
CID 118031494
4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenol;1-methylpiperidine;molecular hydrogen
CID 144832568
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
CID 118034431
1-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]pyrrolidin-3-ol
CID 123415301
3-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-5,6,7,8-tetrahydro-1,6-naphthyridine;7-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]methyl]-1,2,3,4-tetrahydroquinoline;N-[4-[4-[5-(pyridin-2-ylmethyl)pyrimidin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]-1,2,3,4-tetrahydroisoquinolin-7-amine
CID 161210788
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1,3,5-triazin-2-amine
CID 118031592
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 118031471
(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propane-1,2-diol
CID 118031411
4-[4-[5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-amine
CID 146878132
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 118031576
4-[4-(4-amino-5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[4-(azepan-1-yl)phenyl]-1,3,5-triazin-2-amine
CID 147111398

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine (CID 118031584) is N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine is CC1(C)CNCc2cc(Nc3ncnc(N4CCN(c5ncc(Cc6ccccc6)cn5)CC4)n3)ccc21.
What is the InChIKey of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine?
The InChIKey is BDRHJXIJNPSQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9/c1-29(2)19-30-18-23-15-24(8-9-25(23)29)35-26-33-20-34-28(36-26)38-12-10-37(11-13-38)27-31-16-22(17-32-27)14-21-6-4-3-5-7-21/h3-9,15-17,20,30H,10-14,18-19H2,1-2H3,(H,33,34,35,36).
What are the key properties of N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine?
N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine has a molecular weight of 507.65 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 118031584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).