cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone

C14H18N6O — CID 133499116

IUPACcyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C14H18N6O/c21-14(10-2-3-10)20-5-1-4-19(6-7-20)13-11-12(16-8-15-11)17-9-18-13/h8-10H,1-7H2,(H,15,16,17,18)
InChIKeyGCWNSLYPWLABPB-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.80
Rot. Bonds2

About cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone

cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 133499116) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
PubChem CID133499116
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Namecyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCN(c2ncnc3nc[nH]c23)CC1
InChIInChI=1S/C14H18N6O/c21-14(10-2-3-10)20-5-1-4-19(6-7-20)13-11-12(16-8-15-11)17-9-18-13/h8-10H,1-7H2,(H,15,16,17,18)
InChIKeyGCWNSLYPWLABPB-UHFFFAOYSA-N
XLogP0.80
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone (CID 133499116) is cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone is O=C(C1CC1)N1CCCN(c2ncnc3nc[nH]c23)CC1.
What is the InChIKey of cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GCWNSLYPWLABPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c21-14(10-2-3-10)20-5-1-4-19(6-7-20)13-11-12(16-8-15-11)17-9-18-13/h8-10H,1-7H2,(H,15,16,17,18).
What are the key properties of cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone?
cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 286.34 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 133499116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).