6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

C29H20FN9 — CID 58514972

IUPAC6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C29H20FN9/c30-21-7-3-2-6-20(21)25-19(11-16-5-1-4-8-22(16)36-25)14-39-28-24(27(31)34-15-35-28)26(38-39)17-9-10-23-18(12-17)13-33-29(32)37-23/h1-13,15H,14H2,(H2,31,34,35)(H2,32,33,37)
InChIKeyTXUVOSLLKABFRK-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.00
Rot. Bonds4

About 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine

6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (PubChem CID 58514972) has the molecular formula C29H20FN9 and a molecular weight of 513.54 g/mol. Its IUPAC name is 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
PubChem CID58514972
Molecular FormulaC29H20FN9
Molecular Weight513.54 g/mol
Exact Mass513.18
IUPAC Name6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine
SMILESNc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)ccc2n1
InChIInChI=1S/C29H20FN9/c30-21-7-3-2-6-20(21)25-19(11-16-5-1-4-8-22(16)36-25)14-39-28-24(27(31)34-15-35-28)26(38-39)17-9-10-23-18(12-17)13-33-29(32)37-23/h1-13,15H,14H2,(H2,31,34,35)(H2,32,33,37)
InChIKeyTXUVOSLLKABFRK-UHFFFAOYSA-N
XLogP5.00
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The IUPAC name of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine (CID 58514972) is 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine.
What is the SMILES notation for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The canonical SMILES for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is Nc1ncc2cc(-c3nn(Cc4cc5ccccc5nc4-c4ccccc4F)c4ncnc(N)c34)ccc2n1.
What is the InChIKey of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
The InChIKey is TXUVOSLLKABFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN9/c30-21-7-3-2-6-20(21)25-19(11-16-5-1-4-8-22(16)36-25)14-39-28-24(27(31)34-15-35-28)26(38-39)17-9-10-23-18(12-17)13-33-29(32)37-23/h1-13,15H,14H2,(H2,31,34,35)(H2,32,33,37).
What are the key properties of 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine?
6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine has a molecular weight of 513.54 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-1-[[2-(2-fluorophenyl)quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 58514972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).