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

C28H31ClN6O2 — CID 42679216

IUPACN-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCC(Nc3nc(C(C)C)nc4c3cnn4-c3ccccc3Cl)CC2)c1
InChIInChI=1S/C28H31ClN6O2/c1-17(2)25-33-26(22-16-30-35(27(22)34-25)24-10-5-4-9-23(24)29)31-19-11-13-20(14-12-19)32-28(36)18-7-6-8-21(15-18)37-3/h4-10,15-17,19-20H,11-14H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyKTGBJYMNNNUAFM-UHFFFAOYSA-N
MW519.05 g/mol
LogP5.75
Rot. Bonds7

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

N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide (PubChem CID 42679216) has the molecular formula C28H31ClN6O2 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
PubChem CID42679216
Molecular FormulaC28H31ClN6O2
Molecular Weight519.05 g/mol
Exact Mass518.22
IUPAC NameN-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCC(Nc3nc(C(C)C)nc4c3cnn4-c3ccccc3Cl)CC2)c1
InChIInChI=1S/C28H31ClN6O2/c1-17(2)25-33-26(22-16-30-35(27(22)34-25)24-10-5-4-9-23(24)29)31-19-11-13-20(14-12-19)32-28(36)18-7-6-8-21(15-18)37-3/h4-10,15-17,19-20H,11-14H2,1-3H3,(H,32,36)(H,31,33,34)
InChIKeyKTGBJYMNNNUAFM-UHFFFAOYSA-N
XLogP5.75
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.05
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-3-methoxybenzamide?
The IUPAC name of N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide (CID 42679216) is N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide is COc1cccc(C(=O)NC2CCC(Nc3nc(C(C)C)nc4c3cnn4-c3ccccc3Cl)CC2)c1.
What is the InChIKey of N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide?
The InChIKey is KTGBJYMNNNUAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2/c1-17(2)25-33-26(22-16-30-35(27(22)34-25)24-10-5-4-9-23(24)29)31-19-11-13-20(14-12-19)32-28(36)18-7-6-8-21(15-18)37-3/h4-10,15-17,19-20H,11-14H2,1-3H3,(H,32,36)(H,31,33,34).
What are the key properties of N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide?
N-[4-[[1-(2-chlorophenyl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methoxybenzamide has a molecular weight of 519.05 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-methoxybenzamide is sourced from PubChem (CID 42679216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).