N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine

C16H18N6 — CID 20910304

IUPACN-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
SMILESc1cncc(CNc2ncnc3c2nc2n3CCCCC2)c1
InChIInChI=1S/C16H18N6/c1-2-6-13-21-14-15(18-10-12-5-4-7-17-9-12)19-11-20-16(14)22(13)8-3-1/h4-5,7,9,11H,1-3,6,8,10H2,(H,18,19,20)
InChIKeyNUVZEDVWFIPYJE-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.56
Rot. Bonds3

About N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine

N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine (PubChem CID 20910304) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
PubChem CID20910304
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC NameN-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
SMILESc1cncc(CNc2ncnc3c2nc2n3CCCCC2)c1
InChIInChI=1S/C16H18N6/c1-2-6-13-21-14-15(18-10-12-5-4-7-17-9-12)19-11-20-16(14)22(13)8-3-1/h4-5,7,9,11H,1-3,6,8,10H2,(H,18,19,20)
InChIKeyNUVZEDVWFIPYJE-UHFFFAOYSA-N
XLogP2.56
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910322
N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912470
6-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidin-4-amine
CID 102078238
4-(4-benzylpiperazin-1-yl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepine
CID 20910306
N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910278
N-(pyridin-3-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
CID 43426023
N-(2,4-difluorophenyl)-6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-amine
CID 20912616
4-chloro-6,7,8,9-tetrahydropurino[9,8-a]pyridine
CID 53213130
6-cyclobutyl-5-fluoro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 171328184
6-hydrazinyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 22542824
6-N-(2-morpholin-4-ylethyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542884
1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 17017675

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The IUPAC name of N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine (CID 20910304) is N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine is c1cncc(CNc2ncnc3c2nc2n3CCCCC2)c1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The InChIKey is NUVZEDVWFIPYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6/c1-2-6-13-21-14-15(18-10-12-5-4-7-17-9-12)19-11-20-16(14)22(13)8-3-1/h4-5,7,9,11H,1-3,6,8,10H2,(H,18,19,20).
What are the key properties of N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine has a molecular weight of 294.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine is sourced from PubChem (CID 20910304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).