2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one

C26H24FN7O — CID 146635440

IUPAC2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
SMILESCC(c1nc2cccc(F)c2c(=O)n1C1CCCC1)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C26H24FN7O/c1-15(34-25-21(23(28)29-14-30-25)22(32-34)16-8-3-2-4-9-16)24-31-19-13-7-12-18(27)20(19)26(35)33(24)17-10-5-6-11-17/h2-4,7-9,12-15,17H,5-6,10-11H2,1H3,(H2,28,29,30)
InChIKeyABNUQBBOYSJVDL-UHFFFAOYSA-N
MW469.52 g/mol
LogP4.65
Rot. Bonds4

About 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one

2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one (PubChem CID 146635440) has the molecular formula C26H24FN7O and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
PubChem CID146635440
Molecular FormulaC26H24FN7O
Molecular Weight469.52 g/mol
Exact Mass469.20
IUPAC Name2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one
SMILESCC(c1nc2cccc(F)c2c(=O)n1C1CCCC1)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C26H24FN7O/c1-15(34-25-21(23(28)29-14-30-25)22(32-34)16-8-3-2-4-9-16)24-31-19-13-7-12-18(27)20(19)26(35)33(24)17-10-5-6-11-17/h2-4,7-9,12-15,17H,5-6,10-11H2,1H3,(H2,28,29,30)
InChIKeyABNUQBBOYSJVDL-UHFFFAOYSA-N
XLogP4.65
TPSA104.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
The IUPAC name of 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one (CID 146635440) is 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one.
What is the SMILES notation for 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
The canonical SMILES for 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one is CC(c1nc2cccc(F)c2c(=O)n1C1CCCC1)n1nc(-c2ccccc2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
The InChIKey is ABNUQBBOYSJVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O/c1-15(34-25-21(23(28)29-14-30-25)22(32-34)16-8-3-2-4-9-16)24-31-19-13-7-12-18(27)20(19)26(35)33(24)17-10-5-6-11-17/h2-4,7-9,12-15,17H,5-6,10-11H2,1H3,(H2,28,29,30).
What are the key properties of 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one?
2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one has a molecular weight of 469.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-cyclopentyl-5-fluoroquinazolin-4-one is sourced from PubChem (CID 146635440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).