4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one

C30H30N12O2 — CID 165013453

IUPAC4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one
SMILESCn1c(CC(=O)CCn2cnc3c(N)ncnc32)ccc1N=Cc1ccc(CC(=O)CCn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C30H30N12O2/c1-40-21(13-23(44)9-11-42-18-39-26-28(32)35-16-37-30(26)42)6-7-24(40)33-14-20-4-2-19(3-5-20)12-22(43)8-10-41-17-38-25-27(31)34-15-36-29(25)41/h2-7,14-18H,8-13H2,1H3,(H2,31,34,36)(H2,32,35,37)
InChIKeyITLXNTNKUUSCMG-UHFFFAOYSA-N
MW590.65 g/mol
LogP2.62
Rot. Bonds12

About 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one

4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one (PubChem CID 165013453) has the molecular formula C30H30N12O2 and a molecular weight of 590.65 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one
PubChem CID165013453
Molecular FormulaC30H30N12O2
Molecular Weight590.65 g/mol
Exact Mass590.26
IUPAC Name4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one
SMILESCn1c(CC(=O)CCn2cnc3c(N)ncnc32)ccc1N=Cc1ccc(CC(=O)CCn2cnc3c(N)ncnc32)cc1
InChIInChI=1S/C30H30N12O2/c1-40-21(13-23(44)9-11-42-18-39-26-28(32)35-16-37-30(26)42)6-7-24(40)33-14-20-4-2-19(3-5-20)12-22(43)8-10-41-17-38-25-27(31)34-15-36-29(25)41/h2-7,14-18H,8-13H2,1H3,(H2,31,34,36)(H2,32,35,37)
InChIKeyITLXNTNKUUSCMG-UHFFFAOYSA-N
XLogP2.62
TPSA190.67 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.65
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-(6-aminopurin-9-yl)propanoylamino]-N-[4-[[4-[[4-[3-(6-aminopurin-9-yl)propanoylamino]benzoyl]amino]phenyl]iminomethyl]phenyl]benzamide
CID 167011162
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
ethyl 4-(6-aminopurin-9-yl)-3-oxobutanoate
CID 63899088
9-nonylpurin-6-amine
CID 3816519
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
3-(6-aminopurin-9-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 146107577
6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
CID 171061856
3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one
CID 138034357

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one?
The IUPAC name of 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one (CID 165013453) is 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one?
The canonical SMILES for 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one is Cn1c(CC(=O)CCn2cnc3c(N)ncnc32)ccc1N=Cc1ccc(CC(=O)CCn2cnc3c(N)ncnc32)cc1.
What is the InChIKey of 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one?
The InChIKey is ITLXNTNKUUSCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N12O2/c1-40-21(13-23(44)9-11-42-18-39-26-28(32)35-16-37-30(26)42)6-7-24(40)33-14-20-4-2-19(3-5-20)12-22(43)8-10-41-17-38-25-27(31)34-15-36-29(25)41/h2-7,14-18H,8-13H2,1H3,(H2,31,34,36)(H2,32,35,37).
What are the key properties of 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one?
4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one has a molecular weight of 590.65 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)-1-[4-[[5-[4-(6-aminopurin-9-yl)-2-oxobutyl]-1-methylpyrrol-2-yl]iminomethyl]phenyl]butan-2-one is sourced from PubChem (CID 165013453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).