N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine

C18H21N5O — CID 20910322

IUPACN-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2nc2n3CCCCC2)cc1
InChIInChI=1S/C18H21N5O/c1-24-14-8-6-13(7-9-14)11-19-17-16-18(21-12-20-17)23-10-4-2-3-5-15(23)22-16/h6-9,12H,2-5,10-11H2,1H3,(H,19,20,21)
InChIKeyGUWMCYZTXSRNTP-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.17
Rot. Bonds4

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

N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine (PubChem CID 20910322) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
PubChem CID20910322
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
SMILESCOc1ccc(CNc2ncnc3c2nc2n3CCCCC2)cc1
InChIInChI=1S/C18H21N5O/c1-24-14-8-6-13(7-9-14)11-19-17-16-18(21-12-20-17)23-10-4-2-3-5-15(23)22-16/h6-9,12H,2-5,10-11H2,1H3,(H,19,20,21)
InChIKeyGUWMCYZTXSRNTP-UHFFFAOYSA-N
XLogP3.17
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine (CID 20910322) is N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine is COc1ccc(CNc2ncnc3c2nc2n3CCCCC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
The InChIKey is GUWMCYZTXSRNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-24-14-8-6-13(7-9-14)11-19-17-16-18(21-12-20-17)23-10-4-2-3-5-15(23)22-16/h6-9,12H,2-5,10-11H2,1H3,(H,19,20,21).
What are the key properties of N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine?
N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine has a molecular weight of 323.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine is sourced from PubChem (CID 20910322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).