2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine

C22H23N7O — CID 123712291

IUPAC2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
SMILESNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2c1ncn2C1CCCNC1
InChIInChI=1S/C22H23N7O/c23-20-19-21(29(14-25-19)16-5-4-12-24-13-16)28-22(27-20)26-15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,14,16,24H,4-5,12-13H2,(H3,23,26,27,28)
InChIKeyRVEIJTLUZYSAGH-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.87
Rot. Bonds5

About 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine

2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine (PubChem CID 123712291) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
PubChem CID123712291
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
SMILESNc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2c1ncn2C1CCCNC1
InChIInChI=1S/C22H23N7O/c23-20-19-21(29(14-25-19)16-5-4-12-24-13-16)28-22(27-20)26-15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,14,16,24H,4-5,12-13H2,(H3,23,26,27,28)
InChIKeyRVEIJTLUZYSAGH-UHFFFAOYSA-N
XLogP3.87
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine?
The IUPAC name of 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine (CID 123712291) is 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine is Nc1nc(Nc2ccc(Oc3ccccc3)cc2)nc2c1ncn2C1CCCNC1.
What is the InChIKey of 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine?
The InChIKey is RVEIJTLUZYSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c23-20-19-21(29(14-25-19)16-5-4-12-24-13-16)28-22(27-20)26-15-8-10-18(11-9-15)30-17-6-2-1-3-7-17/h1-3,6-11,14,16,24H,4-5,12-13H2,(H3,23,26,27,28).
What are the key properties of 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine?
2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine has a molecular weight of 401.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine is sourced from PubChem (CID 123712291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).