9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide

C29H40N10O — CID 159614929

IUPAC9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide
SMILESCc1nc(N)nc(CCCCCNc2c3ccccc3nc3c(C(=O)NCCN(CCN)CCN)cccc23)n1
InChIInChI=1S/C29H40N10O/c1-20-35-25(38-29(32)36-20)12-3-2-6-15-33-26-21-8-4-5-11-24(21)37-27-22(26)9-7-10-23(27)28(40)34-16-19-39(17-13-30)18-14-31/h4-5,7-11H,2-3,6,12-19,30-31H2,1H3,(H,33,37)(H,34,40)(H2,32,35,36,38)
InChIKeyUKIYWBNNXSVKCH-UHFFFAOYSA-N
MW544.71 g/mol
LogP2.24
Rot. Bonds15

About 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide

9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide (PubChem CID 159614929) has the molecular formula C29H40N10O and a molecular weight of 544.71 g/mol. Its IUPAC name is 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide.

Molecular Properties

Compound Name9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide
PubChem CID159614929
Molecular FormulaC29H40N10O
Molecular Weight544.71 g/mol
Exact Mass544.34
IUPAC Name9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide
SMILESCc1nc(N)nc(CCCCCNc2c3ccccc3nc3c(C(=O)NCCN(CCN)CCN)cccc23)n1
InChIInChI=1S/C29H40N10O/c1-20-35-25(38-29(32)36-20)12-3-2-6-15-33-26-21-8-4-5-11-24(21)37-27-22(26)9-7-10-23(27)28(40)34-16-19-39(17-13-30)18-14-31/h4-5,7-11H,2-3,6,12-19,30-31H2,1H3,(H,33,37)(H,34,40)(H2,32,35,36,38)
InChIKeyUKIYWBNNXSVKCH-UHFFFAOYSA-N
XLogP2.24
TPSA173.99 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-anilino-N-[2-(dimethylamino)ethyl]acridine-4-carboxamide
CID 59765054
9-[2-(methylamino)ethylamino]-N-[4-(phenylcarbamoylamino)butyl]acridine-4-carboxamide;trihydrochloride
CID 11671576
N-[2-(dimethylamino)ethyl]-9-[6-(naphthalene-1-carbonylamino)hexylamino]acridine-3-carboxamide
CID 52943836
[5-[[4-[2-(dimethylamino)ethylcarbamoyl]acridin-9-yl]amino]-2-methylphenyl]carbamic acid
CID 91058936
2-[[9-[2-[methyl(methylcarbamothioyl)amino]ethylamino]acridine-4-carbonyl]amino]ethyl acetate
CID 11577186
N-acridin-9-yl-N'-[4-[4-(acridin-9-ylamino)butyl-(3-aminopropyl)amino]butyl]-N'-(3-aminopropyl)butane-1,4-diamine;dihydrochloride
CID 45261740
N-[2-(diethylamino)ethyl]-1-methylacridine-4-carboxamide
CID 59228677
N-(4-hydroxybutyl)acridine-4-carboxamide
CID 11033729
3-[[4-(2-morpholin-4-ylethylcarbamoyl)acridin-9-yl]amino]propanoic acid
CID 102280735
ethyl 2-[[2-[7-(acridin-9-ylamino)heptylamino]-2-oxoethyl]-[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl]amino]acetate
CID 11388260
N-[2-[bis(2-aminoethyl)amino]ethyl]anthracene-9-carboxamide
CID 102471528
9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide
CID 1818

Frequently Asked Questions

What is the IUPAC name of 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide?
The IUPAC name of 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide (CID 159614929) is 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide.
What is the SMILES notation for 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide?
The canonical SMILES for 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide is Cc1nc(N)nc(CCCCCNc2c3ccccc3nc3c(C(=O)NCCN(CCN)CCN)cccc23)n1.
What is the InChIKey of 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide?
The InChIKey is UKIYWBNNXSVKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O/c1-20-35-25(38-29(32)36-20)12-3-2-6-15-33-26-21-8-4-5-11-24(21)37-27-22(26)9-7-10-23(27)28(40)34-16-19-39(17-13-30)18-14-31/h4-5,7-11H,2-3,6,12-19,30-31H2,1H3,(H,33,37)(H,34,40)(H2,32,35,36,38).
What are the key properties of 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide?
9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide has a molecular weight of 544.71 g/mol, XLogP of 2.24, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(4-amino-6-methyl-1,3,5-triazin-2-yl)pentylamino]-N-[2-[bis(2-aminoethyl)amino]ethyl]acridine-4-carboxamide is sourced from PubChem (CID 159614929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).