methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate

C13H14N6O2 — CID 167839730

IUPACmethyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate
SMILESCOC(=O)c1nc(NCC2(CC#N)CC2)c2[nH]cnc2n1
InChIInChI=1S/C13H14N6O2/c1-21-12(20)11-18-9(8-10(19-11)17-7-16-8)15-6-13(2-3-13)4-5-14/h7H,2-4,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyKMNONCLXJKGXOX-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.25
Rot. Bonds5

About methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate

methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate (PubChem CID 167839730) has the molecular formula C13H14N6O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate
PubChem CID167839730
Molecular FormulaC13H14N6O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Namemethyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate
SMILESCOC(=O)c1nc(NCC2(CC#N)CC2)c2[nH]cnc2n1
InChIInChI=1S/C13H14N6O2/c1-21-12(20)11-18-9(8-10(19-11)17-7-16-8)15-6-13(2-3-13)4-5-14/h7H,2-4,6H2,1H3,(H2,15,16,17,18,19)
InChIKeyKMNONCLXJKGXOX-UHFFFAOYSA-N
XLogP1.25
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate?
The IUPAC name of methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate (CID 167839730) is methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate.
What is the SMILES notation for methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate?
The canonical SMILES for methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate is COC(=O)c1nc(NCC2(CC#N)CC2)c2[nH]cnc2n1.
What is the InChIKey of methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate?
The InChIKey is KMNONCLXJKGXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-21-12(20)11-18-9(8-10(19-11)17-7-16-8)15-6-13(2-3-13)4-5-14/h7H,2-4,6H2,1H3,(H2,15,16,17,18,19).
What are the key properties of methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate?
methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(cyanomethyl)cyclopropyl]methylamino]-7H-purine-2-carboxylate is sourced from PubChem (CID 167839730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).