2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide

C22H27N7O4S — CID 16904219

IUPAC2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
SMILESCCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1
InChIInChI=1S/C22H27N7O4S/c1-3-13-34-22-25-19(27-9-11-33-12-10-27)17-14-24-28(20(17)26-22)8-7-23-21(30)16-5-4-6-18(15(16)2)29(31)32/h4-6,14H,3,7-13H2,1-2H3,(H,23,30)
InChIKeyYRQDQKYCQMMBTG-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.81
Rot. Bonds9

About 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide

2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide (PubChem CID 16904219) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
PubChem CID16904219
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
SMILESCCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1
InChIInChI=1S/C22H27N7O4S/c1-3-13-34-22-25-19(27-9-11-33-12-10-27)17-14-24-28(20(17)26-22)8-7-23-21(30)16-5-4-6-18(15(16)2)29(31)32/h4-6,14H,3,7-13H2,1-2H3,(H,23,30)
InChIKeyYRQDQKYCQMMBTG-UHFFFAOYSA-N
XLogP2.81
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
CID 16905389
2-(3-methylphenyl)-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]acetamide
CID 16904259
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-4-phenylbenzamide
CID 16904230
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904154
N-[2-[6-ethylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902007
2,2-dimethyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]propanamide
CID 16904157
3-nitro-N-[2-(6-propylsulfanyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16904071
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 16904162
2,6-difluoro-N-[2-(4-piperidin-1-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]benzamide
CID 16903918
3-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]butanamide
CID 16904158
N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-phenylpropanamide
CID 16904264
N-[2-[6-ethylsulfanyl-4-(2-methoxyethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-methyl-3-nitrobenzamide
CID 16902452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide (CID 16904219) is 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide is CCCSc1nc(N2CCOCC2)c2cnn(CCNC(=O)c3cccc([N+](=O)[O-])c3C)c2n1.
What is the InChIKey of 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
The InChIKey is YRQDQKYCQMMBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-3-13-34-22-25-19(27-9-11-33-12-10-27)17-14-24-28(20(17)26-22)8-7-23-21(30)16-5-4-6-18(15(16)2)29(31)32/h4-6,14H,3,7-13H2,1-2H3,(H,23,30).
What are the key properties of 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide has a molecular weight of 485.57 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(4-morpholin-4-yl-6-propylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 16904219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).