2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol

C20H19N5O — CID 11473434

IUPAC2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
SMILESOC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIInChI=1S/C20H19N5O/c26-18(16-9-5-2-6-10-16)13-25-20-17(12-24-25)19(22-14-23-20)21-11-15-7-3-1-4-8-15/h1-10,12,14,18,26H,11,13H2,(H,21,22,23)
InChIKeyCENZGTCQQFNTFO-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.17
Rot. Bonds6

About 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol

2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol (PubChem CID 11473434) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
PubChem CID11473434
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol
SMILESOC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIInChI=1S/C20H19N5O/c26-18(16-9-5-2-6-10-16)13-25-20-17(12-24-25)19(22-14-23-20)21-11-15-7-3-1-4-8-15/h1-10,12,14,18,26H,11,13H2,(H,21,22,23)
InChIKeyCENZGTCQQFNTFO-UHFFFAOYSA-N
XLogP3.17
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The IUPAC name of 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol (CID 11473434) is 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol.
What is the SMILES notation for 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The canonical SMILES for 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol is OC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1.
What is the InChIKey of 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
The InChIKey is CENZGTCQQFNTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c26-18(16-9-5-2-6-10-16)13-25-20-17(12-24-25)19(22-14-23-20)21-11-15-7-3-1-4-8-15/h1-10,12,14,18,26H,11,13H2,(H,21,22,23).
What are the key properties of 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol?
2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol has a molecular weight of 345.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1-phenylethanol is sourced from PubChem (CID 11473434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).