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

C22H28N6O — CID 93140865

IUPACN-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
SMILESCC[C@H](C)c1nc(NCCNC(=O)C2CCC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H28N6O/c1-3-15(2)19-26-20(23-12-13-24-22(29)16-8-7-9-16)18-14-25-28(21(18)27-19)17-10-5-4-6-11-17/h4-6,10-11,14-16H,3,7-9,12-13H2,1-2H3,(H,24,29)(H,23,26,27)/t15-/m0/s1
InChIKeyDXBKXKPFKOQLIY-HNNXBMFYSA-N
MW392.51 g/mol
LogP3.66
Rot. Bonds8

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

N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide (PubChem CID 93140865) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
PubChem CID93140865
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC NameN-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
SMILESCC[C@H](C)c1nc(NCCNC(=O)C2CCC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H28N6O/c1-3-15(2)19-26-20(23-12-13-24-22(29)16-8-7-9-16)18-14-25-28(21(18)27-19)17-10-5-4-6-11-17/h4-6,10-11,14-16H,3,7-9,12-13H2,1-2H3,(H,24,29)(H,23,26,27)/t15-/m0/s1
InChIKeyDXBKXKPFKOQLIY-HNNXBMFYSA-N
XLogP3.66
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.66
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

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]-2-chlorobenzamide
CID 42673958
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-3-methylbutanamide
CID 42673960
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42673952
N-[2-[[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-4-chlorobenzamide
CID 93140882
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983
4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140982
N-[2-[[3-methyl-1-(4-methylphenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclopentanecarboxamide
CID 42675620
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
cyclohexyl-[4-[6-[(2R)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 93126684
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide
CID 93140963

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide (CID 93140865) is N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide is CC[C@H](C)c1nc(NCCNC(=O)C2CCC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide?
The InChIKey is DXBKXKPFKOQLIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-3-15(2)19-26-20(23-12-13-24-22(29)16-8-7-9-16)18-14-25-28(21(18)27-19)17-10-5-4-6-11-17/h4-6,10-11,14-16H,3,7-9,12-13H2,1-2H3,(H,24,29)(H,23,26,27)/t15-/m0/s1.
What are the key properties of N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide?
N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide has a molecular weight of 392.51 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 93140865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).