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

C22H29N13O5 — CID 162657155

IUPACN,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H29N13O5/c1-11(2)20(40)33(5-3-25-12(36)7-34-9-27-14-16(34)29-21(23)31-18(14)38)6-4-26-13(37)8-35-10-28-15-17(35)30-22(24)32-19(15)39/h9-11H,3-8H2,1-2H3,(H,25,36)(H,26,37)(H3,23,29,31,38)(H3,24,30,32,39)
InChIKeyVFSLCJKKXVVHBI-UHFFFAOYSA-N
MW555.56 g/mol
LogP-2.87
Rot. Bonds11

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

N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide (PubChem CID 162657155) has the molecular formula C22H29N13O5 and a molecular weight of 555.56 g/mol. Its IUPAC name is N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide
PubChem CID162657155
Molecular FormulaC22H29N13O5
Molecular Weight555.56 g/mol
Exact Mass555.24
IUPAC NameN,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide
SMILESCC(C)C(=O)N(CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21)CCNC(=O)Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C22H29N13O5/c1-11(2)20(40)33(5-3-25-12(36)7-34-9-27-14-16(34)29-21(23)31-18(14)38)6-4-26-13(37)8-35-10-28-15-17(35)30-22(24)32-19(15)39/h9-11H,3-8H2,1-2H3,(H,25,36)(H,26,37)(H3,23,29,31,38)(H3,24,30,32,39)
InChIKeyVFSLCJKKXVVHBI-UHFFFAOYSA-N
XLogP-2.87
TPSA257.69 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 5-2.87
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]-2-methylpropanamide with MolForge

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Related Compounds

Aminophylline
CID 9433
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-[3-(dimethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3653705
1H-Purine-2,6-dione, 3,7-dihydro-7-(2,2-dimethylpropyl)-1-methyl-
CID 3074068
Ait-034
CID 135484546
Aminophylline Dihydrate
CID 20848874
7-isopentyl-3-methyl-8-(pyrrolidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 694431

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]-2-methylpropanamide?
The IUPAC name of N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide (CID 162657155) is N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide is CC(C)C(=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]-2-methylpropanamide?
The InChIKey is VFSLCJKKXVVHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N13O5/c1-11(2)20(40)33(5-3-25-12(36)7-34-9-27-14-16(34)29-21(23)31-18(14)38)6-4-26-13(37)8-35-10-28-15-17(35)30-22(24)32-19(15)39/h9-11H,3-8H2,1-2H3,(H,25,36)(H,26,37)(H3,23,29,31,38)(H3,24,30,32,39).
What are the key properties of N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide?
N,N-bis[2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]ethyl]-2-methylpropanamide has a molecular weight of 555.56 g/mol, XLogP of -2.87, 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]-2-methylpropanamide is sourced from PubChem (CID 162657155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).