amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate

C27H34N10O5S — CID 134515207

IUPACamino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)ON)cn4)n(C)c3n2)cc1
InChIInChI=1S/C27H34N10O5S/c1-4-5-14-43(39,40)34-20-8-6-18(7-9-20)23-32-24-22(25(33-23)37-10-12-41-13-11-37)31-21(36(24)3)17-35(2)27-29-15-19(16-30-27)26(38)42-28/h6-9,15-16,34H,4-5,10-14,17,28H2,1-3H3
InChIKeyDMKBGZUSWNNHLO-UHFFFAOYSA-N
MW610.70 g/mol
LogP1.87
Rot. Bonds11

About amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate

amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 134515207) has the molecular formula C27H34N10O5S and a molecular weight of 610.70 g/mol. Its IUPAC name is amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameamino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate
PubChem CID134515207
Molecular FormulaC27H34N10O5S
Molecular Weight610.70 g/mol
Exact Mass610.24
IUPAC Nameamino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate
SMILESCCCCS(=O)(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)ON)cn4)n(C)c3n2)cc1
InChIInChI=1S/C27H34N10O5S/c1-4-5-14-43(39,40)34-20-8-6-18(7-9-20)23-32-24-22(25(33-23)37-10-12-41-13-11-37)31-21(36(24)3)17-35(2)27-29-15-19(16-30-27)26(38)42-28/h6-9,15-16,34H,4-5,10-14,17,28H2,1-3H3
InChIKeyDMKBGZUSWNNHLO-UHFFFAOYSA-N
XLogP1.87
TPSA183.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate 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 amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The IUPAC name of amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate (CID 134515207) is amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate is CCCCS(=O)(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)ON)cn4)n(C)c3n2)cc1.
What is the InChIKey of amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate?
The InChIKey is DMKBGZUSWNNHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10O5S/c1-4-5-14-43(39,40)34-20-8-6-18(7-9-20)23-32-24-22(25(33-23)37-10-12-41-13-11-37)31-21(36(24)3)17-35(2)27-29-15-19(16-30-27)26(38)42-28/h6-9,15-16,34H,4-5,10-14,17,28H2,1-3H3.
What are the key properties of amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate?
amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 610.70 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-[[2-[4-(butylsulfonylamino)phenyl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 134515207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).