3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

C19H18FN7O — CID 58515177

IUPAC3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCN(C)c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C19H18FN7O/c1-26(2)18-11(4-3-5-22-18)9-27-19-15(17(21)23-10-24-19)16(25-27)12-6-13(20)8-14(28)7-12/h3-8,10,28H,9H2,1-2H3,(H2,21,23,24)
InChIKeyHKHVABUFFLCLNO-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.43
Rot. Bonds4

About 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol

3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515177) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515177
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCN(C)c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C19H18FN7O/c1-26(2)18-11(4-3-5-22-18)9-27-19-15(17(21)23-10-24-19)16(25-27)12-6-13(20)8-14(28)7-12/h3-8,10,28H,9H2,1-2H3,(H2,21,23,24)
InChIKeyHKHVABUFFLCLNO-UHFFFAOYSA-N
XLogP2.43
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515177) is 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CN(C)c1ncccc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is HKHVABUFFLCLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O/c1-26(2)18-11(4-3-5-22-18)9-27-19-15(17(21)23-10-24-19)16(25-27)12-6-13(20)8-14(28)7-12/h3-8,10,28H,9H2,1-2H3,(H2,21,23,24).
What are the key properties of 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 379.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(dimethylamino)-3-pyridinyl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).