6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine

C22H17N7O — CID 117092787

IUPAC6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine
SMILESc1ccc(Oc2ccc(Nc3ncnc4nc(Nc5ccccn5)[nH]c34)cc2)cc1
InChIInChI=1S/C22H17N7O/c1-2-6-16(7-3-1)30-17-11-9-15(10-12-17)26-20-19-21(25-14-24-20)29-22(28-19)27-18-8-4-5-13-23-18/h1-14H,(H3,23,24,25,26,27,28,29)
InChIKeyVADQSFWZIPWLFU-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.03
Rot. Bonds6

About 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine

6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine (PubChem CID 117092787) has the molecular formula C22H17N7O and a molecular weight of 395.43 g/mol. Its IUPAC name is 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine.

Molecular Properties

Compound Name6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine
PubChem CID117092787
Molecular FormulaC22H17N7O
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine
SMILESc1ccc(Oc2ccc(Nc3ncnc4nc(Nc5ccccn5)[nH]c34)cc2)cc1
InChIInChI=1S/C22H17N7O/c1-2-6-16(7-3-1)30-17-11-9-15(10-12-17)26-20-19-21(25-14-24-20)29-22(28-19)27-18-8-4-5-13-23-18/h1-14H,(H3,23,24,25,26,27,28,29)
InChIKeyVADQSFWZIPWLFU-UHFFFAOYSA-N
XLogP5.03
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine?
The IUPAC name of 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine (CID 117092787) is 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine.
What is the SMILES notation for 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine?
The canonical SMILES for 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine is c1ccc(Oc2ccc(Nc3ncnc4nc(Nc5ccccn5)[nH]c34)cc2)cc1.
What is the InChIKey of 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine?
The InChIKey is VADQSFWZIPWLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O/c1-2-6-16(7-3-1)30-17-11-9-15(10-12-17)26-20-19-21(25-14-24-20)29-22(28-19)27-18-8-4-5-13-23-18/h1-14H,(H3,23,24,25,26,27,28,29).
What are the key properties of 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine?
6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine has a molecular weight of 395.43 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-phenoxyphenyl)-8-N-pyridin-2-yl-7H-purine-6,8-diamine is sourced from PubChem (CID 117092787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).