2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol

C16H20N6O — CID 50795443

IUPAC2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCc1cccc(CNc2nc(NCCO)nc3c2cnn3C)c1
InChIInChI=1S/C16H20N6O/c1-11-4-3-5-12(8-11)9-18-14-13-10-19-22(2)15(13)21-16(20-14)17-6-7-23/h3-5,8,10,23H,6-7,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyBKUKGKYNIWSVDL-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.69
Rot. Bonds6

About 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol

2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 50795443) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID50795443
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCc1cccc(CNc2nc(NCCO)nc3c2cnn3C)c1
InChIInChI=1S/C16H20N6O/c1-11-4-3-5-12(8-11)9-18-14-13-10-19-22(2)15(13)21-16(20-14)17-6-7-23/h3-5,8,10,23H,6-7,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyBKUKGKYNIWSVDL-UHFFFAOYSA-N
XLogP1.69
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol (CID 50795443) is 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol is Cc1cccc(CNc2nc(NCCO)nc3c2cnn3C)c1.
What is the InChIKey of 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is BKUKGKYNIWSVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-11-4-3-5-12(8-11)9-18-14-13-10-19-22(2)15(13)21-16(20-14)17-6-7-23/h3-5,8,10,23H,6-7,9H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 312.38 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-4-[(3-methylphenyl)methylamino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 50795443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).