2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol

C25H30N6O2 — CID 20668980

IUPAC2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(N(CCO)Cc3ccccc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C25H30N6O2/c1-18(2)31-17-27-22-23(26-15-19-9-11-21(33-3)12-10-19)28-25(29-24(22)31)30(13-14-32)16-20-7-5-4-6-8-20/h4-12,17-18,32H,13-16H2,1-3H3,(H,26,28,29)
InChIKeyWMNCCMQGFVRUQR-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.03
Rot. Bonds10

About 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol

2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol (PubChem CID 20668980) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol
PubChem CID20668980
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(N(CCO)Cc3ccccc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C25H30N6O2/c1-18(2)31-17-27-22-23(26-15-19-9-11-21(33-3)12-10-19)28-25(29-24(22)31)30(13-14-32)16-20-7-5-4-6-8-20/h4-12,17-18,32H,13-16H2,1-3H3,(H,26,28,29)
InChIKeyWMNCCMQGFVRUQR-UHFFFAOYSA-N
XLogP4.03
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol?
The IUPAC name of 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol (CID 20668980) is 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol is COc1ccc(CNc2nc(N(CCO)Cc3ccccc3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol?
The InChIKey is WMNCCMQGFVRUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-18(2)31-17-27-22-23(26-15-19-9-11-21(33-3)12-10-19)28-25(29-24(22)31)30(13-14-32)16-20-7-5-4-6-8-20/h4-12,17-18,32H,13-16H2,1-3H3,(H,26,28,29).
What are the key properties of 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol?
2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol has a molecular weight of 446.56 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 20668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).