4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine

C22H32N6 — CID 112863913

IUPAC4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc(NC4CCCCCC4)ncn3)cc2)CC1
InChIInChI=1S/C22H32N6/c1-27-12-14-28(15-13-27)20-10-8-19(9-11-20)26-22-16-21(23-17-24-22)25-18-6-4-2-3-5-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H2,23,24,25,26)
InChIKeyAGNLNFYFIIMMLM-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.11
Rot. Bonds5

About 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine

4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (PubChem CID 112863913) has the molecular formula C22H32N6 and a molecular weight of 380.54 g/mol. Its IUPAC name is 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
PubChem CID112863913
Molecular FormulaC22H32N6
Molecular Weight380.54 g/mol
Exact Mass380.27
IUPAC Name4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3cc(NC4CCCCCC4)ncn3)cc2)CC1
InChIInChI=1S/C22H32N6/c1-27-12-14-28(15-13-27)20-10-8-19(9-11-20)26-22-16-21(23-17-24-22)25-18-6-4-2-3-5-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H2,23,24,25,26)
InChIKeyAGNLNFYFIIMMLM-UHFFFAOYSA-N
XLogP4.11
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine 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

4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
3-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866956
6-N-[(4-fluorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112859815
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
6-N-cyclohexyl-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854680
6-N-butyl-4-N-(4-piperidin-1-ylphenyl)pyrimidine-4,6-diamine
CID 112855212
N-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyridine-4-carboxamide
CID 109165227
6-N-methyl-4-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 66670013
2-N-cyclopentyl-6-methyl-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112909930
4-N-cyclohexyl-2-methyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112869053
4-N-cyclohexyl-6-N-(3-fluorophenyl)pyrimidine-4,6-diamine
CID 112856315
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815

Frequently Asked Questions

What is the IUPAC name of 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine (CID 112863913) is 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is CN1CCN(c2ccc(Nc3cc(NC4CCCCCC4)ncn3)cc2)CC1.
What is the InChIKey of 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is AGNLNFYFIIMMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6/c1-27-12-14-28(15-13-27)20-10-8-19(9-11-20)26-22-16-21(23-17-24-22)25-18-6-4-2-3-5-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine?
4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 380.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cycloheptyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112863913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).