N-[(3S)-azepan-3-yl]-7H-purin-6-amine

C11H16N6 — CID 167844435

IUPACN-[(3S)-azepan-3-yl]-7H-purin-6-amine
SMILESc1nc(N[C@H]2CCCCNC2)c2[nH]cnc2n1
InChIInChI=1S/C11H16N6/c1-2-4-12-5-8(3-1)17-11-9-10(14-6-13-9)15-7-16-11/h6-8,12H,1-5H2,(H2,13,14,15,16,17)/t8-/m0/s1
InChIKeyXMQFKJFMXIQUGI-QMMMGPOBSA-N
MW232.29 g/mol
LogP0.91
Rot. Bonds2

About N-[(3S)-azepan-3-yl]-7H-purin-6-amine

N-[(3S)-azepan-3-yl]-7H-purin-6-amine (PubChem CID 167844435) has the molecular formula C11H16N6 and a molecular weight of 232.29 g/mol. Its IUPAC name is N-[(3S)-azepan-3-yl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(3S)-azepan-3-yl]-7H-purin-6-amine
PubChem CID167844435
Molecular FormulaC11H16N6
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC NameN-[(3S)-azepan-3-yl]-7H-purin-6-amine
SMILESc1nc(N[C@H]2CCCCNC2)c2[nH]cnc2n1
InChIInChI=1S/C11H16N6/c1-2-4-12-5-8(3-1)17-11-9-10(14-6-13-9)15-7-16-11/h6-8,12H,1-5H2,(H2,13,14,15,16,17)/t8-/m0/s1
InChIKeyXMQFKJFMXIQUGI-QMMMGPOBSA-N
XLogP0.91
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Adenine
CID 190
2,6-Diaminopurine
CID 30976
Isopentenyladenine
CID 92180
6-Dimethylaminopurine
CID 3134
N6-Methyladenine
CID 67955
2-Fluoroadenine
CID 12790
Adenine hydrochloride
CID 76219
2-Methyladenine
CID 15048
9-Cyclopentyladenine
CID 12852
2-Chloroadenine
CID 94904
N-Cyclopentyl-9-methyl-9H-purin-6-amine
CID 4401
6-(4-methylpiperazin-1-yl)-7H-purine
CID 756701

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-azepan-3-yl]-7H-purin-6-amine?
The IUPAC name of N-[(3S)-azepan-3-yl]-7H-purin-6-amine (CID 167844435) is N-[(3S)-azepan-3-yl]-7H-purin-6-amine.
What is the SMILES notation for N-[(3S)-azepan-3-yl]-7H-purin-6-amine?
The canonical SMILES for N-[(3S)-azepan-3-yl]-7H-purin-6-amine is c1nc(N[C@H]2CCCCNC2)c2[nH]cnc2n1.
What is the InChIKey of N-[(3S)-azepan-3-yl]-7H-purin-6-amine?
The InChIKey is XMQFKJFMXIQUGI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N6/c1-2-4-12-5-8(3-1)17-11-9-10(14-6-13-9)15-7-16-11/h6-8,12H,1-5H2,(H2,13,14,15,16,17)/t8-/m0/s1.
What are the key properties of N-[(3S)-azepan-3-yl]-7H-purin-6-amine?
N-[(3S)-azepan-3-yl]-7H-purin-6-amine has a molecular weight of 232.29 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-azepan-3-yl]-7H-purin-6-amine is sourced from PubChem (CID 167844435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).