[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone

C23H19F2N5O — CID 148815892

IUPAC[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone
SMILESNc1ncnc2c1c(-c1ccc(C(=O)c3cccc(F)c3)cc1F)nn2C1CCCC1
InChIInChI=1S/C23H19F2N5O/c24-15-5-3-4-13(10-15)21(31)14-8-9-17(18(25)11-14)20-19-22(26)27-12-28-23(19)30(29-20)16-6-1-2-7-16/h3-5,8-12,16H,1-2,6-7H2,(H2,26,27,28)
InChIKeyOQVARRQSDQGTBG-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.70
Rot. Bonds4

About [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone

[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone (PubChem CID 148815892) has the molecular formula C23H19F2N5O and a molecular weight of 419.44 g/mol. Its IUPAC name is [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone
PubChem CID148815892
Molecular FormulaC23H19F2N5O
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone
SMILESNc1ncnc2c1c(-c1ccc(C(=O)c3cccc(F)c3)cc1F)nn2C1CCCC1
InChIInChI=1S/C23H19F2N5O/c24-15-5-3-4-13(10-15)21(31)14-8-9-17(18(25)11-14)20-19-22(26)27-12-28-23(19)30(29-20)16-6-1-2-7-16/h3-5,8-12,16H,1-2,6-7H2,(H2,26,27,28)
InChIKeyOQVARRQSDQGTBG-UHFFFAOYSA-N
XLogP4.70
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[4-amino-3-[2-fluoro-4-(3-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 121472048
[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone
CID 121471931
1-[3-[4-amino-3-[2-fluoro-4-(2-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118493994
(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-(3-chlorophenyl)methanone
CID 56944373
1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 137148297
1-[(3R)-3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 136930729
tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714526
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926
[3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 118494399
3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71015156
N-[[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methyl]-2-fluorobenzamide
CID 126717856
1-[(3R)-3-[4-amino-3-(4-benzoylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 122597770

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone (CID 148815892) is [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone is Nc1ncnc2c1c(-c1ccc(C(=O)c3cccc(F)c3)cc1F)nn2C1CCCC1.
What is the InChIKey of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone?
The InChIKey is OQVARRQSDQGTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O/c24-15-5-3-4-13(10-15)21(31)14-8-9-17(18(25)11-14)20-19-22(26)27-12-28-23(19)30(29-20)16-6-1-2-7-16/h3-5,8-12,16H,1-2,6-7H2,(H2,26,27,28).
What are the key properties of [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone?
[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone has a molecular weight of 419.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 148815892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).