N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide

C16H23N7O2 — CID 75480091

IUPACN-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)CN(C)c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C16H23N7O2/c1-17-16(25)10-3-5-11(6-4-10)22-12(24)7-23(2)15-13-14(19-8-18-13)20-9-21-15/h8-11H,3-7H2,1-2H3,(H,17,25)(H,22,24)(H,18,19,20,21)
InChIKeyFBBZNCJMBNGAGA-UHFFFAOYSA-N
MW345.41 g/mol
LogP0.21
Rot. Bonds5

About N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide

N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide (PubChem CID 75480091) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide
PubChem CID75480091
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC NameN-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide
SMILESCNC(=O)C1CCC(NC(=O)CN(C)c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C16H23N7O2/c1-17-16(25)10-3-5-11(6-4-10)22-12(24)7-23(2)15-13-14(19-8-18-13)20-9-21-15/h8-11H,3-7H2,1-2H3,(H,17,25)(H,22,24)(H,18,19,20,21)
InChIKeyFBBZNCJMBNGAGA-UHFFFAOYSA-N
XLogP0.21
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide (CID 75480091) is N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide is CNC(=O)C1CCC(NC(=O)CN(C)c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide?
The InChIKey is FBBZNCJMBNGAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-17-16(25)10-3-5-11(6-4-10)22-12(24)7-23(2)15-13-14(19-8-18-13)20-9-21-15/h8-11H,3-7H2,1-2H3,(H,17,25)(H,22,24)(H,18,19,20,21).
What are the key properties of N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide?
N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide has a molecular weight of 345.41 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[methyl(7H-purin-6-yl)amino]acetyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 75480091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).