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

C25H24FN7O — CID 58515130

IUPAC3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C25H24FN7O/c1-14(2)32(3)24-17(8-15-6-4-5-7-20(15)30-24)12-33-25-21(23(27)28-13-29-25)22(31-33)16-9-18(26)11-19(34)10-16/h4-11,13-14,34H,12H2,1-3H3,(H2,27,28,29)
InChIKeyFGOWCMMMOSYIEB-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.36
Rot. Bonds5

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

3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515130) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515130
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C25H24FN7O/c1-14(2)32(3)24-17(8-15-6-4-5-7-20(15)30-24)12-33-25-21(23(27)28-13-29-25)22(31-33)16-9-18(26)11-19(34)10-16/h4-11,13-14,34H,12H2,1-3H3,(H2,27,28,29)
InChIKeyFGOWCMMMOSYIEB-UHFFFAOYSA-N
XLogP4.36
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.36
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-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515130) is 3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(C)N(C)c1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is FGOWCMMMOSYIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-14(2)32(3)24-17(8-15-6-4-5-7-20(15)30-24)12-33-25-21(23(27)28-13-29-25)22(31-33)16-9-18(26)11-19(34)10-16/h4-11,13-14,34H,12H2,1-3H3,(H2,27,28,29).
What are the key properties of 3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 457.51 g/mol, XLogP of 4.36, 5 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-[methyl(propan-2-yl)amino]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).