(2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

C22H27N9O3S — CID 25186125

IUPAC(2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(S(=O)(=O)NCCO)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C22H27N9O3S/c1-15-11-24-20-19(15)21(27-14-26-20)30-7-8-31(16(2)12-30)22(25-13-23)29-17-4-3-5-18(10-17)35(33,34)28-6-9-32/h3-5,10-11,14,16,28,32H,6-9,12H2,1-2H3,(H,25,29)(H,24,26,27)/t16-/m0/s1
InChIKeyDHODDWMFDDAHDC-INIZCTEOSA-N
MW497.59 g/mol
LogP0.81
Rot. Bonds6

About (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide

(2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (PubChem CID 25186125) has the molecular formula C22H27N9O3S and a molecular weight of 497.59 g/mol. Its IUPAC name is (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
PubChem CID25186125
Molecular FormulaC22H27N9O3S
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name(2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
SMILESCc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(S(=O)(=O)NCCO)c4)NC#N)[C@@H](C)C3)c12
InChIInChI=1S/C22H27N9O3S/c1-15-11-24-20-19(15)21(27-14-26-20)30-7-8-31(16(2)12-30)22(25-13-23)29-17-4-3-5-18(10-17)35(33,34)28-6-9-32/h3-5,10-11,14,16,28,32H,6-9,12H2,1-2H3,(H,25,29)(H,24,26,27)/t16-/m0/s1
InChIKeyDHODDWMFDDAHDC-INIZCTEOSA-N
XLogP0.81
TPSA162.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The IUPAC name of (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide (CID 25186125) is (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide.
What is the SMILES notation for (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The canonical SMILES for (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is Cc1c[nH]c2ncnc(N3CCN(/C(=N/c4cccc(S(=O)(=O)NCCO)c4)NC#N)[C@@H](C)C3)c12.
What is the InChIKey of (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
The InChIKey is DHODDWMFDDAHDC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N9O3S/c1-15-11-24-20-19(15)21(27-14-26-20)30-7-8-31(16(2)12-30)22(25-13-23)29-17-4-3-5-18(10-17)35(33,34)28-6-9-32/h3-5,10-11,14,16,28,32H,6-9,12H2,1-2H3,(H,25,29)(H,24,26,27)/t16-/m0/s1.
What are the key properties of (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide?
(2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide has a molecular weight of 497.59 g/mol, XLogP of 0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyano-N'-[3-(2-hydroxyethylsulfamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide is sourced from PubChem (CID 25186125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).