5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine

C25H38N6O — CID 53390397

IUPAC5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine
SMILESCc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc(NCCOCCN2CCCC2)c1C
InChIInChI=1S/C25H38N6O/c1-20-21(2)27-25(22-6-8-23(9-7-22)31-15-13-29(3)14-16-31)28-24(20)26-10-18-32-19-17-30-11-4-5-12-30/h6-9H,4-5,10-19H2,1-3H3,(H,26,27,28)
InChIKeyBNSHCWBBZPIFCI-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.04
Rot. Bonds9

About 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine

5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine (PubChem CID 53390397) has the molecular formula C25H38N6O and a molecular weight of 438.62 g/mol. Its IUPAC name is 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine
PubChem CID53390397
Molecular FormulaC25H38N6O
Molecular Weight438.62 g/mol
Exact Mass438.31
IUPAC Name5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine
SMILESCc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc(NCCOCCN2CCCC2)c1C
InChIInChI=1S/C25H38N6O/c1-20-21(2)27-25(22-6-8-23(9-7-22)31-15-13-29(3)14-16-31)28-24(20)26-10-18-32-19-17-30-11-4-5-12-30/h6-9H,4-5,10-19H2,1-3H3,(H,26,27,28)
InChIKeyBNSHCWBBZPIFCI-UHFFFAOYSA-N
XLogP3.04
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine 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

6,7-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(4-morpholin-4-ylbutyl)pteridin-4-amine
CID 71479252
N-[5,6-dimethyl-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-yl]-N',N'-dimethylpropane-1,3-diamine
CID 54578205
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine
CID 71109457
4-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-pyrrolidin-1-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 118721662
8,9-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[4-(1H-pyrrol-3-yl)butyl]purin-6-amine
CID 71478723
2-[4-(4-methylpiperazin-1-yl)phenyl]-7-(3-pyrrolidin-1-ylpropyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 54760105
5-chloro-2-(4-fluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
CID 118723363
2,3-dihydroxybutanedioic acid;6,7-dimethoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 25128005
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
N-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6-dimethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 56789843
2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine
CID 70794404
ethane;1-methyl-4-(4-methylphenyl)piperazine;1-(4-methylphenyl)piperidine
CID 143579449

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine (CID 53390397) is 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine is Cc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc(NCCOCCN2CCCC2)c1C.
What is the InChIKey of 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine?
The InChIKey is BNSHCWBBZPIFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O/c1-20-21(2)27-25(22-6-8-23(9-7-22)31-15-13-29(3)14-16-31)28-24(20)26-10-18-32-19-17-30-11-4-5-12-30/h6-9H,4-5,10-19H2,1-3H3,(H,26,27,28).
What are the key properties of 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine?
5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine has a molecular weight of 438.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[2-(2-pyrrolidin-1-ylethoxy)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 53390397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).