amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate

C26H32N10O5S — CID 134515218

IUPACamino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)ON)cn4)n(C)c3n2)c1
InChIInChI=1S/C26H32N10O5S/c1-4-12-42(38,39)33-19-7-5-6-17(13-19)22-31-23-21(24(32-22)36-8-10-40-11-9-36)30-20(35(23)3)16-34(2)26-28-14-18(15-29-26)25(37)41-27/h5-7,13-15,33H,4,8-12,16,27H2,1-3H3
InChIKeyHXKDIKMRWMWNJR-UHFFFAOYSA-N
MW596.67 g/mol
LogP1.48
Rot. Bonds10

About amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate

amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate (PubChem CID 134515218) has the molecular formula C26H32N10O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameamino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate
PubChem CID134515218
Molecular FormulaC26H32N10O5S
Molecular Weight596.67 g/mol
Exact Mass596.23
IUPAC Nameamino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)ON)cn4)n(C)c3n2)c1
InChIInChI=1S/C26H32N10O5S/c1-4-12-42(38,39)33-19-7-5-6-17(13-19)22-31-23-21(24(32-22)36-8-10-40-11-9-36)30-20(35(23)3)16-34(2)26-28-14-18(15-29-26)25(37)41-27/h5-7,13-15,33H,4,8-12,16,27H2,1-3H3
InChIKeyHXKDIKMRWMWNJR-UHFFFAOYSA-N
XLogP1.48
TPSA183.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate (CID 134515218) is amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate is CCCS(=O)(=O)Nc1cccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)ON)cn4)n(C)c3n2)c1.
What is the InChIKey of amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?
The InChIKey is HXKDIKMRWMWNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10O5S/c1-4-12-42(38,39)33-19-7-5-6-17(13-19)22-31-23-21(24(32-22)36-8-10-40-11-9-36)30-20(35(23)3)16-34(2)26-28-14-18(15-29-26)25(37)41-27/h5-7,13-15,33H,4,8-12,16,27H2,1-3H3.
What are the key properties of amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate?
amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate has a molecular weight of 596.67 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[methyl-[[9-methyl-6-morpholin-4-yl-2-[3-(propylsulfonylamino)phenyl]purin-8-yl]methyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 134515218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).