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

C22H27N7O4S — CID 16905389

IUPAC2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCCn2ncc3c(N4CCOCC4)nc(SC(C)C)nc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N7O4S/c1-14(2)34-22-25-19(27-9-11-33-12-10-27)17-13-24-28(20(17)26-22)8-7-23-21(30)16-5-4-6-18(15(16)3)29(31)32/h4-6,13-14H,7-12H2,1-3H3,(H,23,30)
InChIKeyAOETXHKOQYRJLM-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.81
Rot. Bonds8

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

2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide (PubChem CID 16905389) 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-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
PubChem CID16905389
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCCn2ncc3c(N4CCOCC4)nc(SC(C)C)nc32)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H27N7O4S/c1-14(2)34-22-25-19(27-9-11-33-12-10-27)17-13-24-28(20(17)26-22)8-7-23-21(30)16-5-4-6-18(15(16)3)29(31)32/h4-6,13-14H,7-12H2,1-3H3,(H,23,30)
InChIKeyAOETXHKOQYRJLM-UHFFFAOYSA-N
XLogP2.81
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide (CID 16905389) is 2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide is Cc1c(C(=O)NCCn2ncc3c(N4CCOCC4)nc(SC(C)C)nc32)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
The InChIKey is AOETXHKOQYRJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-14(2)34-22-25-19(27-9-11-33-12-10-27)17-13-24-28(20(17)26-22)8-7-23-21(30)16-5-4-6-18(15(16)3)29(31)32/h4-6,13-14H,7-12H2,1-3H3,(H,23,30).
What are the key properties of 2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide?
2-methyl-N-[2-(4-morpholin-4-yl-6-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide has a molecular weight of 485.57 g/mol, XLogP of 2.81, 8 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-propan-2-ylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 16905389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).