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

C24H22FN7O — CID 58515000

IUPAC3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(C)Nc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H22FN7O/c1-13(2)29-23-16(7-14-5-3-4-6-19(14)30-23)11-32-24-20(22(26)27-12-28-24)21(31-32)15-8-17(25)10-18(33)9-15/h3-10,12-13,33H,11H2,1-2H3,(H,29,30)(H2,26,27,28)
InChIKeyVJIDKVZCSCMFBE-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.34
Rot. Bonds5

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

3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (PubChem CID 58515000) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
PubChem CID58515000
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
SMILESCC(C)Nc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C24H22FN7O/c1-13(2)29-23-16(7-14-5-3-4-6-19(14)30-23)11-32-24-20(22(26)27-12-28-24)21(31-32)15-8-17(25)10-18(33)9-15/h3-10,12-13,33H,11H2,1-2H3,(H,29,30)(H2,26,27,28)
InChIKeyVJIDKVZCSCMFBE-UHFFFAOYSA-N
XLogP4.34
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol (CID 58515000) is 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is CC(C)Nc1nc2ccccc2cc1Cn1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
The InChIKey is VJIDKVZCSCMFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-13(2)29-23-16(7-14-5-3-4-6-19(14)30-23)11-32-24-20(22(26)27-12-28-24)21(31-32)15-8-17(25)10-18(33)9-15/h3-10,12-13,33H,11H2,1-2H3,(H,29,30)(H2,26,27,28).
What are the key properties of 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol?
3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol has a molecular weight of 443.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[[2-(propan-2-ylamino)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol is sourced from PubChem (CID 58515000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).