2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine

C22H30N6O — CID 5247677

IUPAC2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CNc2nc(N3CCCCCC3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-10-18(29-3)11-9-17)25-22(26-21(19)28)27-12-6-4-5-7-13-27/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,23,25,26)
InChIKeyVAMQCZGCVYXCRQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.41
Rot. Bonds6

About 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine

2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 5247677) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID5247677
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CNc2nc(N3CCCCCC3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-10-18(29-3)11-9-17)25-22(26-21(19)28)27-12-6-4-5-7-13-27/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,23,25,26)
InChIKeyVAMQCZGCVYXCRQ-UHFFFAOYSA-N
XLogP4.41
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 5247677) is 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine is COc1ccc(CNc2nc(N3CCCCCC3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is VAMQCZGCVYXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-10-18(29-3)11-9-17)25-22(26-21(19)28)27-12-6-4-5-7-13-27/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,23,25,26).
What are the key properties of 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 394.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 5247677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).