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

C23H27ClN6O — CID 42674102

IUPACN-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27ClN6O/c1-2-20(31)26-16-8-10-17(11-9-16)27-22-19-13-25-30(18-5-3-4-15(24)12-18)23(19)29-21(28-22)14-6-7-14/h3-5,12-14,16-17H,2,6-11H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyVKNJKPAPJRDHEB-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.60
Rot. Bonds6

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

N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide (PubChem CID 42674102) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide.

Molecular Properties

Compound NameN-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
PubChem CID42674102
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC NameN-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
SMILESCCC(=O)NC1CCC(Nc2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H27ClN6O/c1-2-20(31)26-16-8-10-17(11-9-16)27-22-19-13-25-30(18-5-3-4-15(24)12-18)23(19)29-21(28-22)14-6-7-14/h3-5,12-14,16-17H,2,6-11H2,1H3,(H,26,31)(H,27,28,29)
InChIKeyVKNJKPAPJRDHEB-UHFFFAOYSA-N
XLogP4.60
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-fluorobenzamide
CID 42674099
4-chloro-N-[2-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
CID 42674096
N-[4-[[6-cyclopropyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-4-methylbenzamide
CID 42673596
N-[4-[[1-(2-chlorophenyl)-6-(methoxymethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674124
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
1-(3-chlorophenyl)-N-cyclopropyl-5-ethylpyrazole-4-carboxamide
CID 31900860
N-[4-[[6-[(2S)-butan-2-yl]-1-(2-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]-3-methylbutanamide
CID 93140963
2-[6-(3-chlorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-cyclododecylacetamide
CID 16859799
N-[4-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 42679109
(2S)-2-[[1-(3-chlorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-cycloheptylpropanamide
CID 135870246
2-[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]-N-cyclohexylacetamide
CID 30607470
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 46074517

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The IUPAC name of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide (CID 42674102) is N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide.
What is the SMILES notation for N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The canonical SMILES for N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide is CCC(=O)NC1CCC(Nc2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
The InChIKey is VKNJKPAPJRDHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-2-20(31)26-16-8-10-17(11-9-16)27-22-19-13-25-30(18-5-3-4-15(24)12-18)23(19)29-21(28-22)14-6-7-14/h3-5,12-14,16-17H,2,6-11H2,1H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide?
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide has a molecular weight of 438.96 g/mol, XLogP of 4.60, 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]propanamide is sourced from PubChem (CID 42674102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).