1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C24H32N8O — CID 143984675

IUPAC1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESO=NCCN1CCN(Cc2ccc(Nc3ncc4cnn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C24H32N8O/c33-27-10-11-30-12-14-31(15-13-30)18-19-6-8-21(9-7-19)28-24-25-16-20-17-26-32(23(20)29-24)22-4-2-1-3-5-22/h6-9,16-17,22H,1-5,10-15,18H2,(H,25,28,29)
InChIKeyATQGLLMXXZLTHV-UHFFFAOYSA-N
MW448.58 g/mol
LogP3.96
Rot. Bonds8

About 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 143984675) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID143984675
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESO=NCCN1CCN(Cc2ccc(Nc3ncc4cnn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C24H32N8O/c33-27-10-11-30-12-14-31(15-13-30)18-19-6-8-21(9-7-19)28-24-25-16-20-17-26-32(23(20)29-24)22-4-2-1-3-5-22/h6-9,16-17,22H,1-5,10-15,18H2,(H,25,28,29)
InChIKeyATQGLLMXXZLTHV-UHFFFAOYSA-N
XLogP3.96
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59686558
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
1-cycloheptyl-6-[4-(dimethylsulfamoylamino)anilino]pyrazolo[3,4-d]pyrimidine
CID 24958986
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
1-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
CID 143730565
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686640
N-[4-[[(1-methylpiperidin-4-yl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686665
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
4-N-cyclopentyl-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine-2,4,5-triamine
CID 70648003
tert-butyl N-[[4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]methyl]-N-(3-methoxypropyl)carbamate
CID 59663121
4-N-cyclopentyl-2-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidine-2,4,5-triamine
CID 70647980
1-cyclohexyl-3-[4-[(4-propylpiperazin-1-yl)methyl]phenyl]-N-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 162614533

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 143984675) is 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is O=NCCN1CCN(Cc2ccc(Nc3ncc4cnn(C5CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is ATQGLLMXXZLTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c33-27-10-11-30-12-14-31(15-13-30)18-19-6-8-21(9-7-19)28-24-25-16-20-17-26-32(23(20)29-24)22-4-2-1-3-5-22/h6-9,16-17,22H,1-5,10-15,18H2,(H,25,28,29).
What are the key properties of 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 448.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 143984675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).