2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene

C27H40ClN7O — CID 143269732

IUPAC2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene
SMILESCC.CC(C)N(C)Nc1ccc(-c2nnc(Cl)c(N3CCNCC3)n2)cc1.COCc1ccccc1
InChIInChI=1S/C17H24ClN7.C8H10O.C2H6/c1-12(2)24(3)23-14-6-4-13(5-7-14)16-20-17(15(18)21-22-16)25-10-8-19-9-11-25;1-9-7-8-5-3-2-4-6-8;1-2/h4-7,12,19,23H,8-11H2,1-3H3;2-6H,7H2,1H3;1-2H3
InChIKeyZBNPPCXASLPLFT-UHFFFAOYSA-N
MW514.12 g/mol
LogP5.13
Rot. Bonds7

About 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene

2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene (PubChem CID 143269732) has the molecular formula C27H40ClN7O and a molecular weight of 514.12 g/mol. Its IUPAC name is 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene.

Molecular Properties

Compound Name2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene
PubChem CID143269732
Molecular FormulaC27H40ClN7O
Molecular Weight514.12 g/mol
Exact Mass513.30
IUPAC Name2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene
SMILESCC.CC(C)N(C)Nc1ccc(-c2nnc(Cl)c(N3CCNCC3)n2)cc1.COCc1ccccc1
InChIInChI=1S/C17H24ClN7.C8H10O.C2H6/c1-12(2)24(3)23-14-6-4-13(5-7-14)16-20-17(15(18)21-22-16)25-10-8-19-9-11-25;1-9-7-8-5-3-2-4-6-8;1-2/h4-7,12,19,23H,8-11H2,1-3H3;2-6H,7H2,1H3;1-2H3
InChIKeyZBNPPCXASLPLFT-UHFFFAOYSA-N
XLogP5.13
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.12
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine
CID 143269788
ethane;3-(4-hydrazinylphenyl)-5-piperazin-1-yl-1,2,4-triazin-6-amine;2-methylpropane;propane
CID 143269854
[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)-2-methylphenyl]hydrazine
CID 143269731
N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846458
1-(furan-3-yl)piperazine;methoxymethylbenzene
CID 142245552
5-[5-[(3S)-3-benzylpiperazin-1-yl]-6-chloro-1,2,4-triazin-3-yl]-3-methyl-2H-indazole
CID 11553539
5-[(4-chlorophenyl)methyl]-4-ethyl-2-phenyl-6-piperazin-1-ylpyrimidine
CID 42774952
1-[6-(methoxymethyl)-2-phenylpyrimidin-4-yl]-1,4-diazepane
CID 71564074
1-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]-1,4-diazepane
CID 42774947
lithium;hydride;methoxymethylbenzene
CID 174456658
1-benzyl-4-[2-(methoxymethyl)phenyl]piperazine;1-[2-(methoxymethyl)phenyl]piperazine
CID 159879194
6-(4-phenylmethoxyphenyl)-4-piperazin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 165390866

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene?
The IUPAC name of 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene (CID 143269732) is 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene.
What is the SMILES notation for 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene?
The canonical SMILES for 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene is CC.CC(C)N(C)Nc1ccc(-c2nnc(Cl)c(N3CCNCC3)n2)cc1.COCc1ccccc1.
What is the InChIKey of 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene?
The InChIKey is ZBNPPCXASLPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN7.C8H10O.C2H6/c1-12(2)24(3)23-14-6-4-13(5-7-14)16-20-17(15(18)21-22-16)25-10-8-19-9-11-25;1-9-7-8-5-3-2-4-6-8;1-2/h4-7,12,19,23H,8-11H2,1-3H3;2-6H,7H2,1H3;1-2H3.
What are the key properties of 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene?
2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene has a molecular weight of 514.12 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene is sourced from PubChem (CID 143269732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).