2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

C15H17ClN6O — CID 8547730

IUPAC2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(Cl)ccc1Nc1nc(NCCO)c2cnn(C)c2n1
InChIInChI=1S/C15H17ClN6O/c1-9-7-10(16)3-4-12(9)19-15-20-13(17-5-6-23)11-8-18-22(2)14(11)21-15/h3-4,7-8,23H,5-6H2,1-2H3,(H2,17,19,20,21)
InChIKeyMTOKHJIMYUYSSD-UHFFFAOYSA-N
MW332.80 g/mol
LogP2.47
Rot. Bonds5

About 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol

2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 8547730) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID8547730
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol
SMILESCc1cc(Cl)ccc1Nc1nc(NCCO)c2cnn(C)c2n1
InChIInChI=1S/C15H17ClN6O/c1-9-7-10(16)3-4-12(9)19-15-20-13(17-5-6-23)11-8-18-22(2)14(11)21-15/h3-4,7-8,23H,5-6H2,1-2H3,(H2,17,19,20,21)
InChIKeyMTOKHJIMYUYSSD-UHFFFAOYSA-N
XLogP2.47
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol (CID 8547730) is 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is Cc1cc(Cl)ccc1Nc1nc(NCCO)c2cnn(C)c2n1.
What is the InChIKey of 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is MTOKHJIMYUYSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O/c1-9-7-10(16)3-4-12(9)19-15-20-13(17-5-6-23)11-8-18-22(2)14(11)21-15/h3-4,7-8,23H,5-6H2,1-2H3,(H2,17,19,20,21).
What are the key properties of 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol?
2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 332.80 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-chloro-2-methylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 8547730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).