4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide

C30H50N10O2 — CID 122591537

IUPAC4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCNCCCCNCCCNCCC)cc3)c2n1
InChIInChI=1S/C30H50N10O2/c1-3-5-20-36-29-38-26(31)25-27(39-29)40(30(42)37-25)22-23-10-12-24(13-11-23)28(41)35-21-9-19-34-16-7-6-15-33-18-8-17-32-14-4-2/h10-13,32-34H,3-9,14-22H2,1-2H3,(H,35,41)(H,37,42)(H3,31,36,38,39)
InChIKeyMQUTYAXPARCYFA-UHFFFAOYSA-N
MW582.80 g/mol
LogP2.43
Rot. Bonds22

About 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide

4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide (PubChem CID 122591537) has the molecular formula C30H50N10O2 and a molecular weight of 582.80 g/mol. Its IUPAC name is 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide.

Molecular Properties

Compound Name4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide
PubChem CID122591537
Molecular FormulaC30H50N10O2
Molecular Weight582.80 g/mol
Exact Mass582.41
IUPAC Name4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCNCCCCNCCCNCCC)cc3)c2n1
InChIInChI=1S/C30H50N10O2/c1-3-5-20-36-29-38-26(31)25-27(39-29)40(30(42)37-25)22-23-10-12-24(13-11-23)28(41)35-21-9-19-34-16-7-6-15-33-18-8-17-32-14-4-2/h10-13,32-34H,3-9,14-22H2,1-2H3,(H,35,41)(H,37,42)(H3,31,36,38,39)
InChIKeyMQUTYAXPARCYFA-UHFFFAOYSA-N
XLogP2.43
TPSA166.81 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 52.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide with MolForge

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Related Compounds

methyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 67263447
6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one
CID 126630337
6-amino-9-[(4-aminophenyl)methyl]-2-(butylamino)-7H-purin-8-one
CID 86705213
tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate
CID 137414059
[3-[(2R)-3-[3-[4-[3-[[2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetyl]amino]propylamino]butylamino]propylamino]-2-(hexadecanoylamino)-3-oxopropyl]sulfanyl-2-hexadecanoyloxypropyl] hexadecanoate
CID 78321084
6-amino-2-(butylamino)-9-(naphthalen-2-ylmethyl)-7H-purin-8-one
CID 11646237
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide
CID 161244019
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[6-[2-[3-[[5-(methylamino)-6-oxoheptyl]amino]-3-oxopropoxy]ethoxy]-2-oxohexyl]benzamide
CID 158900111
[(3S,8S,9S,10R,13R,14R,17R)-10-methyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-[3-[4-[3-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]propylamino]butylamino]propyl]carbamate
CID 122591571
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-N-[2-(2-aminoethoxy)ethyl]benzamide
CID 163263432
6-amino-9-benzyl-2-(2-hydroxyethylamino)-7H-purin-8-one
CID 160881281
tert-butyl N-[6-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methylamino]hexyl]carbamate
CID 162737125

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide?
The IUPAC name of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide (CID 122591537) is 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide.
What is the SMILES notation for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide?
The canonical SMILES for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCCCNCCCCNCCCNCCC)cc3)c2n1.
What is the InChIKey of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide?
The InChIKey is MQUTYAXPARCYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N10O2/c1-3-5-20-36-29-38-26(31)25-27(39-29)40(30(42)37-25)22-23-10-12-24(13-11-23)28(41)35-21-9-19-34-16-7-6-15-33-18-8-17-32-14-4-2/h10-13,32-34H,3-9,14-22H2,1-2H3,(H,35,41)(H,37,42)(H3,31,36,38,39).
What are the key properties of 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide?
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide has a molecular weight of 582.80 g/mol, XLogP of 2.43, 22 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[3-[4-[3-(propylamino)propylamino]butylamino]propyl]benzamide is sourced from PubChem (CID 122591537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).