4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

C22H27N7O3S — CID 16905098

IUPAC4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C22H27N7O3S/c1-15(2)33-22-25-19(27-11-4-3-5-12-27)18-14-24-28(20(18)26-22)13-10-23-21(30)16-6-8-17(9-7-16)29(31)32/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,30)
InChIKeyZNOXMIMJOSGDSL-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.66
Rot. Bonds8

About 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide

4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (PubChem CID 16905098) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
PubChem CID16905098
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
SMILESCC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C22H27N7O3S/c1-15(2)33-22-25-19(27-11-4-3-5-12-27)18-14-24-28(20(18)26-22)13-10-23-21(30)16-6-8-17(9-7-16)29(31)32/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,30)
InChIKeyZNOXMIMJOSGDSL-UHFFFAOYSA-N
XLogP3.66
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 16905106
3,4-dimethoxy-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905074
2-chloro-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
CID 16905392
2-chloro-N-[2-(6-methylsulfanyl-4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-5-nitrobenzamide
CID 16901573
methyl 2-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethylcarbamoyl]benzoate
CID 16905173
N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclohexanecarboxamide
CID 16905044
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]thiophene-2-carboxamide
CID 16905297
3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904071
3-methyl-N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905180
4-methyl-N-[2-(6-methylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16901676
N-[2-(6-propan-2-ylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16905176
2-ethylsulfanyl-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16905165

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide (CID 16905098) is 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is CC(C)Sc1nc(N2CCCCC2)c2cnn(CCNC(=O)c3ccc([N+](=O)[O-])cc3)c2n1.
What is the InChIKey of 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
The InChIKey is ZNOXMIMJOSGDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-15(2)33-22-25-19(27-11-4-3-5-12-27)18-14-24-28(20(18)26-22)13-10-23-21(30)16-6-8-17(9-7-16)29(31)32/h6-9,14-15H,3-5,10-13H2,1-2H3,(H,23,30).
What are the key properties of 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide?
4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide has a molecular weight of 469.57 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(4-piperidin-1-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 16905098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).