N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide

C24H25FN6O — CID 42673952

IUPACN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
SMILESCCC(C)c1nc(NCCNC(=O)c2ccc(F)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C24H25FN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)17-9-11-18(25)12-10-17)20-15-28-31(23(20)30-21)19-7-5-4-6-8-19/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30)
InChIKeyPWQOPXCNKVCKCP-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.31
Rot. Bonds8

About N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide

N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide (PubChem CID 42673952) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
PubChem CID42673952
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC NameN-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
SMILESCCC(C)c1nc(NCCNC(=O)c2ccc(F)cc2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C24H25FN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)17-9-11-18(25)12-10-17)20-15-28-31(23(20)30-21)19-7-5-4-6-8-19/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30)
InChIKeyPWQOPXCNKVCKCP-UHFFFAOYSA-N
XLogP4.31
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-chlorobenzamide
CID 42673958
1-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-ethylurea
CID 93140972
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
CID 42673960
N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 93140865
N-[2-[[6-ethyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 42673714
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140949
N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140948
[4-(6-butan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-(4-fluorophenyl)methanone
CID 42673993
4-methyl-N-[2-[(1-phenyl-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 42674176
1-[4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 93140905
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide (CID 42673952) is N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide is CCC(C)c1nc(NCCNC(=O)c2ccc(F)cc2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide?
The InChIKey is PWQOPXCNKVCKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-3-16(2)21-29-22(26-13-14-27-24(32)17-9-11-18(25)12-10-17)20-15-28-31(23(20)30-21)19-7-5-4-6-8-19/h4-12,15-16H,3,13-14H2,1-2H3,(H,27,32)(H,26,29,30).
What are the key properties of N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide?
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide has a molecular weight of 432.50 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide is sourced from PubChem (CID 42673952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).