N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

C27H26ClFN6O — CID 42674099

IUPACN-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESO=C(NC1CCC(Nc2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H26ClFN6O/c28-18-2-1-3-22(14-18)35-26-23(15-30-35)25(33-24(34-26)16-4-5-16)31-20-10-12-21(13-11-20)32-27(36)17-6-8-19(29)9-7-17/h1-3,6-9,14-16,20-21H,4-5,10-13H2,(H,32,36)(H,31,33,34)
InChIKeyFPKZVOCLNMQZFR-UHFFFAOYSA-N
MW505.00 g/mol
LogP5.64
Rot. Bonds6

About N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide

N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (PubChem CID 42674099) has the molecular formula C27H26ClFN6O and a molecular weight of 505.00 g/mol. Its IUPAC name is N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
PubChem CID42674099
Molecular FormulaC27H26ClFN6O
Molecular Weight505.00 g/mol
Exact Mass504.18
IUPAC NameN-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
SMILESO=C(NC1CCC(Nc2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H26ClFN6O/c28-18-2-1-3-22(14-18)35-26-23(15-30-35)25(33-24(34-26)16-4-5-16)31-20-10-12-21(13-11-20)32-27(36)17-6-8-19(29)9-7-17/h1-3,6-9,14-16,20-21H,4-5,10-13H2,(H,32,36)(H,31,33,34)
InChIKeyFPKZVOCLNMQZFR-UHFFFAOYSA-N
XLogP5.64
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.00
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide with MolForge

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Related Compounds

N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674102
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596
4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
CID 42674096
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-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 93140949
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-fluorobenzamide
CID 42679116
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42674125
1-(3-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46553625
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 42679214
1-(3-chlorophenyl)-N-cyclopropyl-5-ethylpyrazole-4-carboxamide
CID 31900860
1-(3-chlorophenyl)-N-(4-hydroxycyclohexyl)pyrazole-4-carboxamide
CID 110899894

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide (CID 42674099) is N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is O=C(NC1CCC(Nc2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is FPKZVOCLNMQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O/c28-18-2-1-3-22(14-18)35-26-23(15-30-35)25(33-24(34-26)16-4-5-16)31-20-10-12-21(13-11-20)32-27(36)17-6-8-19(29)9-7-17/h1-3,6-9,14-16,20-21H,4-5,10-13H2,(H,32,36)(H,31,33,34).
What are the key properties of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide?
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 505.00 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 42674099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).