N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

C28H30ClFN6O — CID 93140949

IUPACN-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESCC[C@H](C)c1nc(NC2CCC(NC(=O)c3ccc(F)cc3)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C28H30ClFN6O/c1-3-17(2)25-34-26(22-16-31-36(27(22)35-25)24-7-5-4-6-23(24)29)32-20-12-14-21(15-13-20)33-28(37)18-8-10-19(30)11-9-18/h4-11,16-17,20-21H,3,12-15H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,20?,21?/m0/s1
InChIKeyVWKDZEJEQZBCND-RPCJCACASA-N
MW521.04 g/mol
LogP6.27
Rot. Bonds7

About N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (PubChem CID 93140949) has the molecular formula C28H30ClFN6O and a molecular weight of 521.04 g/mol. Its IUPAC name is N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
PubChem CID93140949
Molecular FormulaC28H30ClFN6O
Molecular Weight521.04 g/mol
Exact Mass520.22
IUPAC NameN-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESCC[C@H](C)c1nc(NC2CCC(NC(=O)c3ccc(F)cc3)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C28H30ClFN6O/c1-3-17(2)25-34-26(22-16-31-36(27(22)35-25)24-7-5-4-6-23(24)29)32-20-12-14-21(15-13-20)33-28(37)18-8-10-19(30)11-9-18/h4-11,16-17,20-21H,3,12-15H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,20?,21?/m0/s1
InChIKeyVWKDZEJEQZBCND-RPCJCACASA-N
XLogP6.27
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140948
N-[4-[[6-[(2R)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 98345825
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide
CID 93140963
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679214
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
CID 42679216
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42674125
N-[2-[(6-butan-2-yl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-4-fluorobenzamide
CID 42673952
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674124
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 42674099
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
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (CID 93140949) is N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is CC[C@H](C)c1nc(NC2CCC(NC(=O)c3ccc(F)cc3)CC2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is VWKDZEJEQZBCND-RPCJCACASA-N. The full InChI is InChI=1S/C28H30ClFN6O/c1-3-17(2)25-34-26(22-16-31-36(27(22)35-25)24-7-5-4-6-23(24)29)32-20-12-14-21(15-13-20)33-28(37)18-8-10-19(30)11-9-18/h4-11,16-17,20-21H,3,12-15H2,1-2H3,(H,33,37)(H,32,34,35)/t17-,20?,21?/m0/s1.
What are the key properties of N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 521.04 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 93140949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).