2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol

C19H24ClN7O — CID 50795107

IUPAC2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
SMILESCn1ncc2c(NCc3ccccc3Cl)nc(N3CCN(CCO)CC3)nc21
InChIInChI=1S/C19H24ClN7O/c1-25-18-15(13-22-25)17(21-12-14-4-2-3-5-16(14)20)23-19(24-18)27-8-6-26(7-9-27)10-11-28/h2-5,13,28H,6-12H2,1H3,(H,21,23,24)
InChIKeyREURGDIJMVDAMM-UHFFFAOYSA-N
MW401.90 g/mol
LogP1.74
Rot. Bonds6

About 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol

2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol (PubChem CID 50795107) has the molecular formula C19H24ClN7O and a molecular weight of 401.90 g/mol. Its IUPAC name is 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
PubChem CID50795107
Molecular FormulaC19H24ClN7O
Molecular Weight401.90 g/mol
Exact Mass401.17
IUPAC Name2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
SMILESCn1ncc2c(NCc3ccccc3Cl)nc(N3CCN(CCO)CC3)nc21
InChIInChI=1S/C19H24ClN7O/c1-25-18-15(13-22-25)17(21-12-14-4-2-3-5-16(14)20)23-19(24-18)27-8-6-26(7-9-27)10-11-28/h2-5,13,28H,6-12H2,1H3,(H,21,23,24)
InChIKeyREURGDIJMVDAMM-UHFFFAOYSA-N
XLogP1.74
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol (CID 50795107) is 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol is Cn1ncc2c(NCc3ccccc3Cl)nc(N3CCN(CCO)CC3)nc21.
What is the InChIKey of 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
The InChIKey is REURGDIJMVDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O/c1-25-18-15(13-22-25)17(21-12-14-4-2-3-5-16(14)20)23-19(24-18)27-8-6-26(7-9-27)10-11-28/h2-5,13,28H,6-12H2,1H3,(H,21,23,24).
What are the key properties of 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol?
2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol has a molecular weight of 401.90 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 50795107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).