2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol

C16H21BrN6O — CID 51049528

IUPAC2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol
SMILESCC(C)N1CNc2c(Nc3cccc(Br)c3)nc(NCCO)nc21
InChIInChI=1S/C16H21BrN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8,10,19,24H,6-7,9H2,1-2H3,(H2,18,20,21,22)
InChIKeyRFHNBGIPYPYPMQ-UHFFFAOYSA-N
MW393.29 g/mol
LogP2.98
Rot. Bonds6

About 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol

2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol (PubChem CID 51049528) has the molecular formula C16H21BrN6O and a molecular weight of 393.29 g/mol. Its IUPAC name is 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol
PubChem CID51049528
Molecular FormulaC16H21BrN6O
Molecular Weight393.29 g/mol
Exact Mass392.10
IUPAC Name2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol
SMILESCC(C)N1CNc2c(Nc3cccc(Br)c3)nc(NCCO)nc21
InChIInChI=1S/C16H21BrN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8,10,19,24H,6-7,9H2,1-2H3,(H2,18,20,21,22)
InChIKeyRFHNBGIPYPYPMQ-UHFFFAOYSA-N
XLogP2.98
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol with MolForge

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Related Compounds

2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 51
CID 51049525
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 65
CID 51049527
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 64
CID 51049529
2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 52
CID 51049526
6-(3-chloroanilino)-9-isopropylpurine core C2-substituent, 304
CID 51049554
6-(3-chloroanilino)-9-isopropylpurine core C2-substituent, 305
CID 51049555
6-(3-chloroanilino)-9-isopropylpurine core C2-substituent, 303
CID 51049556
6-(3-chloroanilino)-9-isopropylpurine core C2-substituent, 307
CID 51049561
2-(1 R-isopropyl-2-hydroxyethylamino)-9-isopropylpurine core C6-substituent, 78
CID 51049576
2-(1 R-isopropyl-2-hydroxyethylamino)-9-isopropylpurine core C6-substituent, 73
CID 51049583
2-(2-hydroxyethylpiperidyl)-9-isopropylpurine core C6-substituent, 220
CID 51049592
1-[[6-(4-Bromoanilino)-9-cyclopentylpurin-2-yl]amino]propan-2-ol
CID 145974986

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol (CID 51049528) is 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol is CC(C)N1CNc2c(Nc3cccc(Br)c3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
The InChIKey is RFHNBGIPYPYPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8,10,19,24H,6-7,9H2,1-2H3,(H2,18,20,21,22).
What are the key properties of 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol?
2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol has a molecular weight of 393.29 g/mol, XLogP of 2.98, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-bromoanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]ethanol is sourced from PubChem (CID 51049528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).