2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)

C52H60N22O10 — CID 139204156

IUPAC2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NC(=O)CN(Cc1ccc(CN(CC(N)=O)Cc2ccccn2)cc1)Cc1ccccn1
InChIInChI=1S/C24H28N6O2.4C7H8N4O2/c25-23(31)17-29(15-21-5-1-3-11-27-21)13-19-7-9-20(10-8-19)14-30(18-24(26)32)16-22-6-2-4-12-28-22;4*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-12H,13-18H2,(H2,25,31)(H2,26,32);4*3H,1-2H3,(H,8,9)
InChIKeyFHOTXRISZNLGOW-UHFFFAOYSA-N
MW1153.20 g/mol
LogP-2.71
Rot. Bonds12

About 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)

2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione) (PubChem CID 139204156) has the molecular formula C52H60N22O10 and a molecular weight of 1153.20 g/mol. Its IUPAC name is 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione).

Molecular Properties

Compound Name2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)
PubChem CID139204156
Molecular FormulaC52H60N22O10
Molecular Weight1153.20 g/mol
Exact Mass1152.49
IUPAC Name2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)
SMILESCn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NC(=O)CN(Cc1ccc(CN(CC(N)=O)Cc2ccccn2)cc1)Cc1ccccn1
InChIInChI=1S/C24H28N6O2.4C7H8N4O2/c25-23(31)17-29(15-21-5-1-3-11-27-21)13-19-7-9-20(10-8-19)14-30(18-24(26)32)16-22-6-2-4-12-28-22;4*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-12H,13-18H2,(H2,25,31)(H2,26,32);4*3H,1-2H3,(H,8,9)
InChIKeyFHOTXRISZNLGOW-UHFFFAOYSA-N
XLogP-2.71
TPSA409.16 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.20
LogP ≤ 5-2.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)?
The IUPAC name of 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione) (CID 139204156) is 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione).
What is the SMILES notation for 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)?
The canonical SMILES for 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione) is Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NC(=O)CN(Cc1ccc(CN(CC(N)=O)Cc2ccccn2)cc1)Cc1ccccn1.
What is the InChIKey of 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)?
The InChIKey is FHOTXRISZNLGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2.4C7H8N4O2/c25-23(31)17-29(15-21-5-1-3-11-27-21)13-19-7-9-20(10-8-19)14-30(18-24(26)32)16-22-6-2-4-12-28-22;4*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h1-12H,13-18H2,(H2,25,31)(H2,26,32);4*3H,1-2H3,(H,8,9).
What are the key properties of 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione)?
2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione) has a molecular weight of 1153.20 g/mol, XLogP of -2.71, 12 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(2-amino-2-oxoethyl)-(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetamide;tetrakis(1,3-dimethyl-7H-purine-2,6-dione) is sourced from PubChem (CID 139204156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).