N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine

C13H17N5 — CID 6918211

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine
SMILESCn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
InChIInChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10-/m0/s1
InChIKeyMTQYIGCUBBMQCJ-AEJSXWLSSA-N
MW243.31 g/mol
LogP1.96
Rot. Bonds2

About N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine (PubChem CID 6918211) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine
PubChem CID6918211
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine
SMILESCn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
InChIInChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10-/m0/s1
InChIKeyMTQYIGCUBBMQCJ-AEJSXWLSSA-N
XLogP1.96
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine (CID 6918211) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine is Cn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine?
The InChIKey is MTQYIGCUBBMQCJ-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H17N5/c1-18-7-16-11-12(14-6-15-13(11)18)17-10-5-8-2-3-9(10)4-8/h6-10H,2-5H2,1H3,(H,14,15,17)/t8-,9+,10-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine has a molecular weight of 243.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-9-methylpurin-6-amine is sourced from PubChem (CID 6918211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).