2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile

C14H12N6O — CID 10468863

IUPAC2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile
SMILESN#CCn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C14H12N6O/c15-6-7-20-9-17-11-12(20)18-14(16)19-13(11)21-8-10-4-2-1-3-5-10/h1-5,9H,7-8H2,(H2,16,18,19)
InChIKeyUJMYASCLIHSBJU-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.51
Rot. Bonds4

About 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile

2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile (PubChem CID 10468863) has the molecular formula C14H12N6O and a molecular weight of 280.29 g/mol. Its IUPAC name is 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile
PubChem CID10468863
Molecular FormulaC14H12N6O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile
SMILESN#CCn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C14H12N6O/c15-6-7-20-9-17-11-12(20)18-14(16)19-13(11)21-8-10-4-2-1-3-5-10/h1-5,9H,7-8H2,(H2,16,18,19)
InChIKeyUJMYASCLIHSBJU-UHFFFAOYSA-N
XLogP1.51
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(Phenylmethoxy)-9H-purin-2-amine
CID 4578
6-Benzyloxypurine
CID 853677
O(6)-benzyl-2'-deoxyguanosine
CID 125392
7-phenylmethoxy-2H-triazolo[4,5-d]pyrimidin-5-amine
CID 6418797
6-((4-(Aminomethyl)benzyl)oxy)-9H-purin-2-amine
CID 25149605
O6-Substituted Guanine Deriv. 32
CID 5329516
6-((3-(Aminomethyl)benzyl)oxy)-9H-purin-2-amine
CID 24905366
Pteridine, 2-amino-4-benzoxy-
CID 10332482
9-(2-p-Tolyloxy-ethyl)-9H-purin-6-ylamine
CID 584317
O6-(R)-Roscovitine, R-2-(6-benzyloxy-9-isopropyl-9H-purin-2-ylamino)-butan-1-OL
CID 4369502
6,7-Dimethyl-4-phenylmethoxypteridin-2-amine
CID 822237
9-(2-phenoxyethyl)-9H-purin-6-amine
CID 783815

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile?
The IUPAC name of 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile (CID 10468863) is 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile.
What is the SMILES notation for 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile?
The canonical SMILES for 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile is N#CCn1cnc2c(OCc3ccccc3)nc(N)nc21.
What is the InChIKey of 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile?
The InChIKey is UJMYASCLIHSBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O/c15-6-7-20-9-17-11-12(20)18-14(16)19-13(11)21-8-10-4-2-1-3-5-10/h1-5,9H,7-8H2,(H2,16,18,19).
What are the key properties of 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile?
2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile has a molecular weight of 280.29 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-phenylmethoxypurin-9-yl)acetonitrile is sourced from PubChem (CID 10468863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).