3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide

C36H49N9O2 — CID 134131816

IUPAC3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide
SMILESCN(C)CCCNCCC(=O)Nc1ccc(Nc2nc(-c3ccccc3NC(=O)CCNCCCN(C)C)nc3ccccc23)cc1
InChIInChI=1S/C36H49N9O2/c1-44(2)25-9-21-37-23-19-33(46)39-27-15-17-28(18-16-27)40-35-30-12-6-8-14-32(30)42-36(43-35)29-11-5-7-13-31(29)41-34(47)20-24-38-22-10-26-45(3)4/h5-8,11-18,37-38H,9-10,19-26H2,1-4H3,(H,39,46)(H,41,47)(H,40,42,43)
InChIKeyUKNSCPLOZDURHS-UHFFFAOYSA-N
MW639.85 g/mol
LogP4.78
Rot. Bonds19

About 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide

3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide (PubChem CID 134131816) has the molecular formula C36H49N9O2 and a molecular weight of 639.85 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide
PubChem CID134131816
Molecular FormulaC36H49N9O2
Molecular Weight639.85 g/mol
Exact Mass639.40
IUPAC Name3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide
SMILESCN(C)CCCNCCC(=O)Nc1ccc(Nc2nc(-c3ccccc3NC(=O)CCNCCCN(C)C)nc3ccccc23)cc1
InChIInChI=1S/C36H49N9O2/c1-44(2)25-9-21-37-23-19-33(46)39-27-15-17-28(18-16-27)40-35-30-12-6-8-14-32(30)42-36(43-35)29-11-5-7-13-31(29)41-34(47)20-24-38-22-10-26-45(3)4/h5-8,11-18,37-38H,9-10,19-26H2,1-4H3,(H,39,46)(H,41,47)(H,40,42,43)
InChIKeyUKNSCPLOZDURHS-UHFFFAOYSA-N
XLogP4.78
TPSA126.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.85
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide (CID 134131816) is 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide is CN(C)CCCNCCC(=O)Nc1ccc(Nc2nc(-c3ccccc3NC(=O)CCNCCCN(C)C)nc3ccccc23)cc1.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
The InChIKey is UKNSCPLOZDURHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N9O2/c1-44(2)25-9-21-37-23-19-33(46)39-27-15-17-28(18-16-27)40-35-30-12-6-8-14-32(30)42-36(43-35)29-11-5-7-13-31(29)41-34(47)20-24-38-22-10-26-45(3)4/h5-8,11-18,37-38H,9-10,19-26H2,1-4H3,(H,39,46)(H,41,47)(H,40,42,43).
What are the key properties of 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide?
3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide has a molecular weight of 639.85 g/mol, XLogP of 4.78, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-N-[4-[[2-[2-[3-[3-(dimethylamino)propylamino]propanoylamino]phenyl]quinazolin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 134131816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).