[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone

C22H18F2N6O — CID 121471931

IUPAC[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone
SMILESNc1ncnc2c1c(-c1ccc(C(=O)c3ccccc3F)cc1F)nn2C1CCNC1
InChIInChI=1S/C22H18F2N6O/c23-16-4-2-1-3-15(16)20(31)12-5-6-14(17(24)9-12)19-18-21(25)27-11-28-22(18)30(29-19)13-7-8-26-10-13/h1-6,9,11,13,26H,7-8,10H2,(H2,25,27,28)
InChIKeyVLRBDCFSWXFDBY-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.12
Rot. Bonds4

About [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone

[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone (PubChem CID 121471931) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone
PubChem CID121471931
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone
SMILESNc1ncnc2c1c(-c1ccc(C(=O)c3ccccc3F)cc1F)nn2C1CCNC1
InChIInChI=1S/C22H18F2N6O/c23-16-4-2-1-3-15(16)20(31)12-5-6-14(17(24)9-12)19-18-21(25)27-11-28-22(18)30(29-19)13-7-8-26-10-13/h1-6,9,11,13,26H,7-8,10H2,(H2,25,27,28)
InChIKeyVLRBDCFSWXFDBY-UHFFFAOYSA-N
XLogP3.12
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(3-fluorophenyl)methanone
CID 148815892
3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71015156
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
N-[[4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2,5-difluorobenzamide
CID 118579117
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(2,4-difluorophenyl)benzamide
CID 71512926
3-[4-(2-fluorophenoxy)phenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162434024
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 90002000
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
4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-2,3-dihydro-1,3-thiazol-2-yl)benzamide
CID 118699747
3-(4-amino-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclohexylbenzamide
CID 71512455

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone (CID 121471931) is [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone is Nc1ncnc2c1c(-c1ccc(C(=O)c3ccccc3F)cc1F)nn2C1CCNC1.
What is the InChIKey of [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone?
The InChIKey is VLRBDCFSWXFDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O/c23-16-4-2-1-3-15(16)20(31)12-5-6-14(17(24)9-12)19-18-21(25)27-11-28-22(18)30(29-19)13-7-8-26-10-13/h1-6,9,11,13,26H,7-8,10H2,(H2,25,27,28).
What are the key properties of [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone?
[4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone has a molecular weight of 420.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-1-pyrrolidin-3-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-fluorophenyl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 121471931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).