2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol

C20H28N6O3 — CID 177372534

IUPAC2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIInChI=1S/C20H28N6O3/c1-14(2)26-19-17(13-22-26)18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyJTZIKJJODWLHHP-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.82
Rot. Bonds10

About 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol

2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol (PubChem CID 177372534) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
PubChem CID177372534
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol
SMILESCOc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1
InChIInChI=1S/C20H28N6O3/c1-14(2)26-19-17(13-22-26)18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyJTZIKJJODWLHHP-UHFFFAOYSA-N
XLogP1.82
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol (CID 177372534) is 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol is COc1ccc(CNc2nc(N(CCO)CCO)nc3c2cnn3C(C)C)cc1.
What is the InChIKey of 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
The InChIKey is JTZIKJJODWLHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-14(2)26-19-17(13-22-26)18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24).
What are the key properties of 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol?
2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol has a molecular weight of 400.48 g/mol, XLogP of 1.82, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[4-[(4-methoxyphenyl)methylamino]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl]amino]ethanol is sourced from PubChem (CID 177372534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).