N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine

C29H31N5 — CID 143396654

IUPACN-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCNCCCNc1nc(CN(C)Cc2ccc(C#Cc3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H31N5/c1-30-19-8-20-31-29-26-11-6-7-12-27(26)32-28(33-29)22-34(2)21-25-17-15-24(16-18-25)14-13-23-9-4-3-5-10-23/h3-7,9-12,15-18,30H,8,19-22H2,1-2H3,(H,31,32,33)
InChIKeyZTNQGIHVICCNPA-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.68
Rot. Bonds9

About N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine

N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine (PubChem CID 143396654) has the molecular formula C29H31N5 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
PubChem CID143396654
Molecular FormulaC29H31N5
Molecular Weight449.60 g/mol
Exact Mass449.26
IUPAC NameN-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
SMILESCNCCCNc1nc(CN(C)Cc2ccc(C#Cc3ccccc3)cc2)nc2ccccc12
InChIInChI=1S/C29H31N5/c1-30-19-8-20-31-29-26-11-6-7-12-27(26)32-28(33-29)22-34(2)21-25-17-15-24(16-18-25)14-13-23-9-4-3-5-10-23/h3-7,9-12,15-18,30H,8,19-22H2,1-2H3,(H,31,32,33)
InChIKeyZTNQGIHVICCNPA-UHFFFAOYSA-N
XLogP4.68
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396543
N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
CID 143396502
N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
CID 143396614
2,3-dihydro-1H-indene-2-carbaldehyde;N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
CID 143396564
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
2-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58796990
3-[[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl-methylamino]methyl]phenol
CID 58797282
N',N'-dimethyl-N-[2-[[methyl-[(2-methylsulfanylphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 58797160
2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide
CID 143396610
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide
CID 143396648
2-[(dimethylamino)methyl]-N-[2-(4-methoxyphenoxy)ethyl]quinazolin-4-amine
CID 21003978
N-methyl-N'-[2-[[4-[(1-phenylsulfanylpyrrol-2-yl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397156

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The IUPAC name of N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine (CID 143396654) is N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine is CNCCCNc1nc(CN(C)Cc2ccc(C#Cc3ccccc3)cc2)nc2ccccc12.
What is the InChIKey of N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
The InChIKey is ZTNQGIHVICCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5/c1-30-19-8-20-31-29-26-11-6-7-12-27(26)32-28(33-29)22-34(2)21-25-17-15-24(16-18-25)14-13-23-9-4-3-5-10-23/h3-7,9-12,15-18,30H,8,19-22H2,1-2H3,(H,31,32,33).
What are the key properties of N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine?
N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine has a molecular weight of 449.60 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 143396654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).