N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide

C27H29ClN6O — CID 42679214

IUPACN-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCC(C)c1nc(NC2CCC(NC(=O)c3ccccc3)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C27H29ClN6O/c1-17(2)24-32-25(21-16-29-34(26(21)33-24)23-11-7-6-10-22(23)28)30-19-12-14-20(15-13-19)31-27(35)18-8-4-3-5-9-18/h3-11,16-17,19-20H,12-15H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyLWRUTVVQYBTZCN-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.75
Rot. Bonds6

About N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide

N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide (PubChem CID 42679214) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide.

Molecular Properties

Compound NameN-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
PubChem CID42679214
Molecular FormulaC27H29ClN6O
Molecular Weight489.02 g/mol
Exact Mass488.21
IUPAC NameN-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide
SMILESCC(C)c1nc(NC2CCC(NC(=O)c3ccccc3)CC2)c2cnn(-c3ccccc3Cl)c2n1
InChIInChI=1S/C27H29ClN6O/c1-17(2)24-32-25(21-16-29-34(26(21)33-24)23-11-7-6-10-22(23)28)30-19-12-14-20(15-13-19)31-27(35)18-8-4-3-5-9-18/h3-11,16-17,19-20H,12-15H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyLWRUTVVQYBTZCN-UHFFFAOYSA-N
XLogP5.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The IUPAC name of N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide (CID 42679214) is N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide.
What is the SMILES notation for N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The canonical SMILES for N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide is CC(C)c1nc(NC2CCC(NC(=O)c3ccccc3)CC2)c2cnn(-c3ccccc3Cl)c2n1.
What is the InChIKey of N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
The InChIKey is LWRUTVVQYBTZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O/c1-17(2)24-32-25(21-16-29-34(26(21)33-24)23-11-7-6-10-22(23)28)30-19-12-14-20(15-13-19)31-27(35)18-8-4-3-5-9-18/h3-11,16-17,19-20H,12-15H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide?
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide has a molecular weight of 489.02 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]benzamide is sourced from PubChem (CID 42679214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).