[6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol

C19H21F2N5O2 — CID 146648704

IUPAC[6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CCc2cc(F)c(-c3ncc4[nH]ncc4n3)c(F)c2C1
InChIInChI=1S/C19H21F2N5O2/c1-19(2,3)28-18(27)26-5-4-10-6-12(20)15(16(21)11(10)9-26)17-22-7-14-13(24-17)8-23-25-14/h6-8,18,27H,4-5,9H2,1-3H3,(H,23,25)
InChIKeyKKZNNRRJVOCGCQ-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.75
Rot. Bonds3

About [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol

[6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 146648704) has the molecular formula C19H21F2N5O2 and a molecular weight of 389.41 g/mol. Its IUPAC name is [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID146648704
Molecular FormulaC19H21F2N5O2
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name[6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCC(C)(C)OC(O)N1CCc2cc(F)c(-c3ncc4[nH]ncc4n3)c(F)c2C1
InChIInChI=1S/C19H21F2N5O2/c1-19(2,3)28-18(27)26-5-4-10-6-12(20)15(16(21)11(10)9-26)17-22-7-14-13(24-17)8-23-25-14/h6-8,18,27H,4-5,9H2,1-3H3,(H,23,25)
InChIKeyKKZNNRRJVOCGCQ-UHFFFAOYSA-N
XLogP2.75
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 146648704) is [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol is CC(C)(C)OC(O)N1CCc2cc(F)c(-c3ncc4[nH]ncc4n3)c(F)c2C1.
What is the InChIKey of [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is KKZNNRRJVOCGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O2/c1-19(2,3)28-18(27)26-5-4-10-6-12(20)15(16(21)11(10)9-26)17-22-7-14-13(24-17)8-23-25-14/h6-8,18,27H,4-5,9H2,1-3H3,(H,23,25).
What are the key properties of [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 389.41 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-difluoro-7-(1H-pyrazolo[4,3-d]pyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 146648704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).