N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride

C38H63ClN8 — CID 175746821

IUPACN-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride
SMILESCC(C)CNCCCNCCCNCc1ccc(-c2cc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)ncn2)cc1.Cl
InChIInChI=1S/C38H62N8.ClH/c1-31(2)26-41-21-5-17-39-19-7-23-43-28-33-9-13-35(14-10-33)37-25-38(46-30-45-37)36-15-11-34(12-16-36)29-44-24-8-20-40-18-6-22-42-27-32(3)4;/h9-16,25,30-32,39-44H,5-8,17-24,26-29H2,1-4H3;1H
InChIKeyRXUUYXNMTHJMGS-UHFFFAOYSA-N
MW667.43 g/mol
LogP5.64
Rot. Bonds26

About N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride

N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride (PubChem CID 175746821) has the molecular formula C38H63ClN8 and a molecular weight of 667.43 g/mol. Its IUPAC name is N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride
PubChem CID175746821
Molecular FormulaC38H63ClN8
Molecular Weight667.43 g/mol
Exact Mass666.49
IUPAC NameN-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride
SMILESCC(C)CNCCCNCCCNCc1ccc(-c2cc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)ncn2)cc1.Cl
InChIInChI=1S/C38H62N8.ClH/c1-31(2)26-41-21-5-17-39-19-7-23-43-28-33-9-13-35(14-10-33)37-25-38(46-30-45-37)36-15-11-34(12-16-36)29-44-24-8-20-40-18-6-22-42-27-32(3)4;/h9-16,25,30-32,39-44H,5-8,17-24,26-29H2,1-4H3;1H
InChIKeyRXUUYXNMTHJMGS-UHFFFAOYSA-N
XLogP5.64
TPSA97.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.43
LogP ≤ 55.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride 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-(2-methylpropylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 142450447
N'-[[4-[3-tert-butyl-5-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]-N-[3-(2-methylpropylamino)propyl]propane-1,3-diamine;hydrochloride
CID 175746815
N-[3-(2-methylpropylamino)propyl]-N'-[[3-[[4-[3-(2-methylpropylamino)propylamino]butylamino]methyl]-5-phenylphenyl]methyl]butane-1,4-diamine;hydrochloride
CID 175763689
N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 175785553
N-[3-(2-methylpropylamino)propyl]-N'-[[3-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]-4-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 146319475
4-[4-[2-[4-[2-amino-4-[3-(2-methylpropylamino)propylamino]butyl]phenyl]phenyl]phenyl]-1-N-[3-(2-methylpropylamino)propyl]butane-1,3-diamine
CID 146308519
2-methyl-N-[3-(4-phenylphenyl)propyl]propan-1-amine
CID 65454764
N,N'-bis[3-[(4-ethylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
CID 14791320
N-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 62924128
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[3-(2-ethylhexylamino)propyl]-N'-[[4-[3-[4-[[3-[3-(2-ethylhexylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine
CID 146319494
2-methyl-N-[[4-[(5-methyl-1H-pyrazol-3-yl)oxymethyl]phenyl]methyl]propan-1-amine
CID 81342245

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride (CID 175746821) is N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride is CC(C)CNCCCNCCCNCc1ccc(-c2cc(-c3ccc(CNCCCNCCCNCC(C)C)cc3)ncn2)cc1.Cl.
What is the InChIKey of N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is RXUUYXNMTHJMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N8.ClH/c1-31(2)26-41-21-5-17-39-19-7-23-43-28-33-9-13-35(14-10-33)37-25-38(46-30-45-37)36-15-11-34(12-16-36)29-44-24-8-20-40-18-6-22-42-27-32(3)4;/h9-16,25,30-32,39-44H,5-8,17-24,26-29H2,1-4H3;1H.
What are the key properties of N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride?
N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 667.43 g/mol, XLogP of 5.64, 26 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropylamino)propyl]-N'-[[4-[6-[4-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]pyrimidin-4-yl]phenyl]methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 175746821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).