N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide

C21H27N13O5 — CID 162676446

IUPACN,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide
SMILESCCC(=O)N(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H27N13O5/c1-2-13(37)32(5-3-24-11(35)7-33-9-26-14-16(33)28-20(22)30-18(14)38)6-4-25-12(36)8-34-10-27-15-17(34)29-21(23)31-19(15)39/h9-10H,2-8H2,1H3,(H,24,35)(H,25,36)(H3,22,28,30,38)(H3,23,29,31,39)
InChIKeyMFHXJVPRQMWPHP-UHFFFAOYSA-N
MW541.53 g/mol
LogP-3.11
Rot. Bonds11

About N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide

N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide (PubChem CID 162676446) has the molecular formula C21H27N13O5 and a molecular weight of 541.53 g/mol. Its IUPAC name is N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide.

Molecular Properties

Compound NameN,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide
PubChem CID162676446
Molecular FormulaC21H27N13O5
Molecular Weight541.53 g/mol
Exact Mass541.23
IUPAC NameN,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide
SMILESCCC(=O)N(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H27N13O5/c1-2-13(37)32(5-3-24-11(35)7-33-9-26-14-16(33)28-20(22)30-18(14)38)6-4-25-12(36)8-34-10-27-15-17(34)29-21(23)31-19(15)39/h9-10H,2-8H2,1H3,(H,24,35)(H,25,36)(H3,22,28,30,38)(H3,23,29,31,39)
InChIKeyMFHXJVPRQMWPHP-UHFFFAOYSA-N
XLogP-3.11
TPSA257.69 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 5-3.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide with MolForge

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Related Compounds

Aminophylline
CID 9433
3-Methyl-7-propylpurine-2,6-dione
CID 3314397
7-BU-8-((2-(Dimethylamino)ethyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 663235
7-Butyl-3-methyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 663503
3,7-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 350767
2,9-Diacetylguanine
CID 135433594
1,1-(Propane-1,3-diyl)bis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
CID 5025063
Bisdionin F
CID 15602759
1,1'-Ethane-1,2-diylbis(3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione)
CID 1274111
9-Ethylguanine
CID 135415584
N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 775376
N-[3-(dimethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3653705

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide?
The IUPAC name of N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide (CID 162676446) is N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide.
What is the SMILES notation for N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide?
The canonical SMILES for N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide is CCC(=O)N(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide?
The InChIKey is MFHXJVPRQMWPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N13O5/c1-2-13(37)32(5-3-24-11(35)7-33-9-26-14-16(33)28-20(22)30-18(14)38)6-4-25-12(36)8-34-10-27-15-17(34)29-21(23)31-19(15)39/h9-10H,2-8H2,1H3,(H,24,35)(H,25,36)(H3,22,28,30,38)(H3,23,29,31,39).
What are the key properties of N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide?
N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide has a molecular weight of 541.53 g/mol, XLogP of -3.11, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]propanamide is sourced from PubChem (CID 162676446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).