N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide

C21H27N7O3S — CID 16902304

IUPACN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1
InChIInChI=1S/C21H27N7O3S/c1-5-32-21-25-18(23-11-13(2)3)16-12-24-27(19(16)26-21)10-9-22-20(29)15-7-6-8-17(14(15)4)28(30)31/h6-8,12-13H,5,9-11H2,1-4H3,(H,22,29)(H,23,25,26)
InChIKeyLOCMBYOCUFRXEC-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.65
Rot. Bonds10

About N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide

N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 16902304) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID16902304
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC NameN-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1
InChIInChI=1S/C21H27N7O3S/c1-5-32-21-25-18(23-11-13(2)3)16-12-24-27(19(16)26-21)10-9-22-20(29)15-7-6-8-17(14(15)4)28(30)31/h6-8,12-13H,5,9-11H2,1-4H3,(H,22,29)(H,23,25,26)
InChIKeyLOCMBYOCUFRXEC-UHFFFAOYSA-N
XLogP3.65
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide (CID 16902304) is N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide is CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is LOCMBYOCUFRXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-5-32-21-25-18(23-11-13(2)3)16-12-24-27(19(16)26-21)10-9-22-20(29)15-7-6-8-17(14(15)4)28(30)31/h6-8,12-13H,5,9-11H2,1-4H3,(H,22,29)(H,23,25,26).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 457.56 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(2-methylpropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 16902304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).