3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide

C22H29N9O3S — CID 174079835

IUPAC3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide
SMILESCCn1cnc2c(N3CCOCC3)nc(NC(C=C(N)c3ccccc3)=NS(=O)(=O)N(C)C)nc21
InChIInChI=1S/C22H29N9O3S/c1-4-30-15-24-19-20(30)26-22(27-21(19)31-10-12-34-13-11-31)25-18(28-35(32,33)29(2)3)14-17(23)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13,23H2,1-3H3,(H,25,26,27,28)
InChIKeyNLIUHNIGLRLUOF-UHFFFAOYSA-N
MW499.60 g/mol
LogP1.30
Rot. Bonds7

About 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide

3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide (PubChem CID 174079835) has the molecular formula C22H29N9O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide.

Molecular Properties

Compound Name3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide
PubChem CID174079835
Molecular FormulaC22H29N9O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC Name3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide
SMILESCCn1cnc2c(N3CCOCC3)nc(NC(C=C(N)c3ccccc3)=NS(=O)(=O)N(C)C)nc21
InChIInChI=1S/C22H29N9O3S/c1-4-30-15-24-19-20(30)26-22(27-21(19)31-10-12-34-13-11-31)25-18(28-35(32,33)29(2)3)14-17(23)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13,23H2,1-3H3,(H,25,26,27,28)
InChIKeyNLIUHNIGLRLUOF-UHFFFAOYSA-N
XLogP1.30
TPSA143.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid
CID 53320439
9-ethyl-N-[(4-methylphenyl)methyl]-6-morpholin-4-ylpurin-2-amine
CID 166396031
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
4-(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)morpholine
CID 167824678
2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 53325722
(1Z,3E)-3-(9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurin-2-yl)-1-phenylbuta-1,3-diene-1,4-diamine
CID 168921334
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
4-[9-ethyl-2-(6-methoxy-3-pyridinyl)purin-6-yl]morpholine
CID 123266985
4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
CID 166164497
ethane;4-morpholin-4-yl-2-[[(3Z,5E)-6-phenylocta-3,5-dien-4-yl]amino]-5H-cyclopenta[d]pyrimidine-6-carboxamide
CID 166164496
3-(2-chloro-6-morpholin-4-ylpurin-9-yl)propanoic acid
CID 123591133

Frequently Asked Questions

What is the IUPAC name of 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide?
The IUPAC name of 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide (CID 174079835) is 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide.
What is the SMILES notation for 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide?
The canonical SMILES for 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide is CCn1cnc2c(N3CCOCC3)nc(NC(C=C(N)c3ccccc3)=NS(=O)(=O)N(C)C)nc21.
What is the InChIKey of 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide?
The InChIKey is NLIUHNIGLRLUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O3S/c1-4-30-15-24-19-20(30)26-22(27-21(19)31-10-12-34-13-11-31)25-18(28-35(32,33)29(2)3)14-17(23)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13,23H2,1-3H3,(H,25,26,27,28).
What are the key properties of 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide?
3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide has a molecular weight of 499.60 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N'-(dimethylsulfamoyl)-N-(9-ethyl-6-morpholin-4-ylpurin-2-yl)-3-phenylprop-2-enimidamide is sourced from PubChem (CID 174079835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).