2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol

C21H21BrN6O — CID 10503846

IUPAC2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
SMILESOCCn1cnc2c(NCc3ccccc3)nc(NCc3ccc(Br)cc3)nc21
InChIInChI=1S/C21H21BrN6O/c22-17-8-6-16(7-9-17)13-24-21-26-19(23-12-15-4-2-1-3-5-15)18-20(27-21)28(10-11-29)14-25-18/h1-9,14,29H,10-13H2,(H2,23,24,26,27)
InChIKeyNYYOXMWJWCGLQX-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.81
Rot. Bonds8

About 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol

2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol (PubChem CID 10503846) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol.

Molecular Properties

Compound Name2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
PubChem CID10503846
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC Name2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol
SMILESOCCn1cnc2c(NCc3ccccc3)nc(NCc3ccc(Br)cc3)nc21
InChIInChI=1S/C21H21BrN6O/c22-17-8-6-16(7-9-17)13-24-21-26-19(23-12-15-4-2-1-3-5-15)18-20(27-21)28(10-11-29)14-25-18/h1-9,14,29H,10-13H2,(H2,23,24,26,27)
InChIKeyNYYOXMWJWCGLQX-UHFFFAOYSA-N
XLogP3.81
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 160355
CID 160355
CID 4592
CID 4592
CID 16834
CID 16834
CID 5097
CID 5097
CID 10137573
CID 10137573
CID 3543
CID 3543
CID 2422
CID 2422
CID 6610355
CID 6610355
CID 6538915
CID 6538915
CID 6538920
CID 6538920
CID 6538923
CID 6538923
CID 6538924
CID 6538924

Frequently Asked Questions

What is the IUPAC name of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
The IUPAC name of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol (CID 10503846) is 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol.
What is the SMILES notation for 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
The canonical SMILES for 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol is OCCn1cnc2c(NCc3ccccc3)nc(NCc3ccc(Br)cc3)nc21.
What is the InChIKey of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
The InChIKey is NYYOXMWJWCGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c22-17-8-6-16(7-9-17)13-24-21-26-19(23-12-15-4-2-1-3-5-15)18-20(27-21)28(10-11-29)14-25-18/h1-9,14,29H,10-13H2,(H2,23,24,26,27).
What are the key properties of 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol?
2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol has a molecular weight of 453.34 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(benzylamino)-2-[(4-bromophenyl)methylamino]purin-9-yl]ethanol is sourced from PubChem (CID 10503846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).