4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol

C23H20N8O — CID 117086418

IUPAC4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(Nc3ccncn3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C23H20N8O/c32-18-8-6-16(7-9-18)10-13-25-21-20-22(31(15-27-20)17-4-2-1-3-5-17)30-23(29-21)28-19-11-12-24-14-26-19/h1-9,11-12,14-15,32H,10,13H2,(H2,24,25,26,28,29,30)
InChIKeyIEKMLBICYXULKU-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.71
Rot. Bonds7

About 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol

4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol (PubChem CID 117086418) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol
PubChem CID117086418
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(Nc3ccncn3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C23H20N8O/c32-18-8-6-16(7-9-18)10-13-25-21-20-22(31(15-27-20)17-4-2-1-3-5-17)30-23(29-21)28-19-11-12-24-14-26-19/h1-9,11-12,14-15,32H,10,13H2,(H2,24,25,26,28,29,30)
InChIKeyIEKMLBICYXULKU-UHFFFAOYSA-N
XLogP3.71
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol with MolForge

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Related Compounds

1-[2-[6-[2-(4-hydroxyphenyl)ethylamino]-2-(pyrimidin-4-ylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117086525
4-[2-[[2-(isoquinolin-1-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117086995
N-[4-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]phenyl]acetamide
CID 117079216
4-[2-[[2-[(1-benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117089202
4-[2-[[2-[(2-methylpyrazol-3-yl)amino]-9-thiophen-3-ylpurin-6-yl]amino]ethyl]phenol
CID 117092176
4-[2-[[9-propan-2-yl-2-(pyrazin-2-ylamino)purin-6-yl]amino]ethyl]phenol
CID 117082206
9-phenyl-6-N-propyl-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080414
1-[3-[[2-(pyrimidin-4-ylamino)-9-thiophen-3-ylpurin-6-yl]amino]propyl]pyrrolidin-2-one
CID 117081849
6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-pyrimidin-4-ylpurine-2,6-diamine
CID 117079677
6-N-benzyl-9-phenyl-2-N-pyridin-3-ylpurine-2,6-diamine
CID 117083688
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
9-phenyl-6-N-(pyridin-3-ylmethyl)-2-N-pyrimidin-2-ylpurine-2,6-diamine
CID 117080067

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol (CID 117086418) is 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(Nc3ccncn3)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol?
The InChIKey is IEKMLBICYXULKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c32-18-8-6-16(7-9-18)10-13-25-21-20-22(31(15-27-20)17-4-2-1-3-5-17)30-23(29-21)28-19-11-12-24-14-26-19/h1-9,11-12,14-15,32H,10,13H2,(H2,24,25,26,28,29,30).
What are the key properties of 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol?
4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol has a molecular weight of 424.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[9-phenyl-2-(pyrimidin-4-ylamino)purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117086418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).