4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol

C25H29N7O2 — CID 117085101

IUPAC4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NCCN3CCOCC3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C25H29N7O2/c33-21-8-6-19(7-9-21)10-11-26-23-22-24(32(18-28-22)20-4-2-1-3-5-20)30-25(29-23)27-12-13-31-14-16-34-17-15-31/h1-9,18,33H,10-17H2,(H2,26,27,29,30)
InChIKeyISNPKSYQGIWAHW-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.92
Rot. Bonds9

About 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol

4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol (PubChem CID 117085101) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol
PubChem CID117085101
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(NCCN3CCOCC3)nc3c2ncn3-c2ccccc2)cc1
InChIInChI=1S/C25H29N7O2/c33-21-8-6-19(7-9-21)10-11-26-23-22-24(32(18-28-22)20-4-2-1-3-5-20)30-25(29-23)27-12-13-31-14-16-34-17-15-31/h1-9,18,33H,10-17H2,(H2,26,27,29,30)
InChIKeyISNPKSYQGIWAHW-UHFFFAOYSA-N
XLogP2.92
TPSA100.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol (CID 117085101) is 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(NCCN3CCOCC3)nc3c2ncn3-c2ccccc2)cc1.
What is the InChIKey of 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol?
The InChIKey is ISNPKSYQGIWAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c33-21-8-6-19(7-9-21)10-11-26-23-22-24(32(18-28-22)20-4-2-1-3-5-20)30-25(29-23)27-12-13-31-14-16-34-17-15-31/h1-9,18,33H,10-17H2,(H2,26,27,29,30).
What are the key properties of 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol has a molecular weight of 459.55 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-morpholin-4-ylethylamino)-9-phenylpurin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117085101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).