2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol

C20H20N6O2 — CID 17016964

IUPAC2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1cccc(Nc2nc(NCCO)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H20N6O2/c1-28-16-9-5-6-14(12-16)23-18-17-13-22-26(15-7-3-2-4-8-15)19(17)25-20(24-18)21-10-11-27/h2-9,12-13,27H,10-11H2,1H3,(H2,21,23,24,25)
InChIKeyHUCCEHJGDAKJBA-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.97
Rot. Bonds7

About 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol

2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 17016964) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID17016964
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1cccc(Nc2nc(NCCO)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C20H20N6O2/c1-28-16-9-5-6-14(12-16)23-18-17-13-22-26(15-7-3-2-4-8-15)19(17)25-20(24-18)21-10-11-27/h2-9,12-13,27H,10-11H2,1H3,(H2,21,23,24,25)
InChIKeyHUCCEHJGDAKJBA-UHFFFAOYSA-N
XLogP2.97
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol (CID 17016964) is 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol is COc1cccc(Nc2nc(NCCO)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is HUCCEHJGDAKJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-28-16-9-5-6-14(12-16)23-18-17-13-22-26(15-7-3-2-4-8-15)19(17)25-20(24-18)21-10-11-27/h2-9,12-13,27H,10-11H2,1H3,(H2,21,23,24,25).
What are the key properties of 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 376.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxyanilino)-1-phenylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 17016964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).