methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate

C17H16N6O2S — CID 10429108

IUPACmethyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1[nH]c2nc(C)nc(NNc3ccccc3)c2c1C#N
InChIInChI=1S/C17H16N6O2S/c1-10-19-15-14(12(8-18)17(21-15)26-9-13(24)25-2)16(20-10)23-22-11-6-4-3-5-7-11/h3-7,22H,9H2,1-2H3,(H2,19,20,21,23)
InChIKeyWOIHKZPETRUQAC-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.84
Rot. Bonds6

About methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate

methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate (PubChem CID 10429108) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate
PubChem CID10429108
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Namemethyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1[nH]c2nc(C)nc(NNc3ccccc3)c2c1C#N
InChIInChI=1S/C17H16N6O2S/c1-10-19-15-14(12(8-18)17(21-15)26-9-13(24)25-2)16(20-10)23-22-11-6-4-3-5-7-11/h3-7,22H,9H2,1-2H3,(H2,19,20,21,23)
InChIKeyWOIHKZPETRUQAC-UHFFFAOYSA-N
XLogP2.84
TPSA115.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate (CID 10429108) is methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate is COC(=O)CSc1[nH]c2nc(C)nc(NNc3ccccc3)c2c1C#N.
What is the InChIKey of methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate?
The InChIKey is WOIHKZPETRUQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c1-10-19-15-14(12(8-18)17(21-15)26-9-13(24)25-2)16(20-10)23-22-11-6-4-3-5-7-11/h3-7,22H,9H2,1-2H3,(H2,19,20,21,23).
What are the key properties of methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate?
methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate has a molecular weight of 368.42 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-cyano-2-methyl-4-(2-phenylhydrazinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 10429108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).