1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one

C22H28ClN7O — CID 22433808

IUPAC1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCCc1c(C)nc2ncnn2c1Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H28ClN7O/c1-5-17-15(4)26-22-24-13-25-30(22)20(17)27-16-6-7-19(18(23)12-16)28-8-10-29(11-9-28)21(31)14(2)3/h6-7,12-14,27H,5,8-11H2,1-4H3
InChIKeyMZSZKXZPSUXFPN-UHFFFAOYSA-N
MW441.97 g/mol
LogP3.70
Rot. Bonds5

About 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 22433808) has the molecular formula C22H28ClN7O and a molecular weight of 441.97 g/mol. Its IUPAC name is 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID22433808
Molecular FormulaC22H28ClN7O
Molecular Weight441.97 g/mol
Exact Mass441.20
IUPAC Name1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCCc1c(C)nc2ncnn2c1Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C22H28ClN7O/c1-5-17-15(4)26-22-24-13-25-30(22)20(17)27-16-6-7-19(18(23)12-16)28-8-10-29(11-9-28)21(31)14(2)3/h6-7,12-14,27H,5,8-11H2,1-4H3
InChIKeyMZSZKXZPSUXFPN-UHFFFAOYSA-N
XLogP3.70
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.97
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,5-difluorophenyl)-6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53017028
[4-[2-chloro-4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 22434132
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-phenylacetamide
CID 979626
2-(4-chloro-2-methylphenoxy)-N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]acetamide
CID 1397453
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 3953714
2-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168543218
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4010139
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenylacetamide
CID 3933059
N-cyclohexyl-6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53017035
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 4001436
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4262166
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methylbenzamide
CID 1395474

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one (CID 22433808) is 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one is CCc1c(C)nc2ncnn2c1Nc1ccc(N2CCN(C(=O)C(C)C)CC2)c(Cl)c1.
What is the InChIKey of 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is MZSZKXZPSUXFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O/c1-5-17-15(4)26-22-24-13-25-30(22)20(17)27-16-6-7-19(18(23)12-16)28-8-10-29(11-9-28)21(31)14(2)3/h6-7,12-14,27H,5,8-11H2,1-4H3.
What are the key properties of 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 441.97 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 22433808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).