1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

C23H31N7O2S — CID 24959348

IUPAC1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc4cnn(C5CCCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C23H31N7O2S/c1-33(31,32)29-14-12-28(13-15-29)20-10-8-19(9-11-20)26-23-24-16-18-17-25-30(22(18)27-23)21-6-4-2-3-5-7-21/h8-11,16-17,21H,2-7,12-15H2,1H3,(H,24,26,27)
InChIKeyVQQWSSDIJAORSU-UHFFFAOYSA-N
MW469.62 g/mol
LogP3.55
Rot. Bonds5

About 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine

1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 24959348) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID24959348
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Name1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc4cnn(C5CCCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C23H31N7O2S/c1-33(31,32)29-14-12-28(13-15-29)20-10-8-19(9-11-20)26-23-24-16-18-17-25-30(22(18)27-23)21-6-4-2-3-5-7-21/h8-11,16-17,21H,2-7,12-15H2,1H3,(H,24,26,27)
InChIKeyVQQWSSDIJAORSU-UHFFFAOYSA-N
XLogP3.55
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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-[4-[(1-cycloheptylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-methylprop-1-en-1-ol
CID 143730565
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
7-cyclopentyl-5-methyl-N-(4-piperidin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 58015910
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
1-cyclohexyl-N-[4-[[4-(2-nitrosoethyl)piperazin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143984675
4-[(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 59686558
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 53253064

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 24959348) is 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is CS(=O)(=O)N1CCN(c2ccc(Nc3ncc4cnn(C5CCCCCC5)c4n3)cc2)CC1.
What is the InChIKey of 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is VQQWSSDIJAORSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-33(31,32)29-14-12-28(13-15-29)20-10-8-19(9-11-20)26-23-24-16-18-17-25-30(22(18)27-23)21-6-4-2-3-5-7-21/h8-11,16-17,21H,2-7,12-15H2,1H3,(H,24,26,27).
What are the key properties of 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine?
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 469.62 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 24959348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).