N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C30H36N10O2S — CID 11692895

IUPACN-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESC[C@@H](Cc1cccc(S(=O)(=O)N(C)CCN(C)C)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1
InChIInChI=1S/C30H36N10O2S/c1-22(18-23-10-9-13-25(19-23)43(41,42)38(4)17-16-37(2)3)34-29-31-15-14-27(36-29)39(5)30-35-26(24-11-7-6-8-12-24)20-28-32-21-33-40(28)30/h6-15,19-22H,16-18H2,1-5H3,(H,31,34,36)/t22-/m0/s1
InChIKeyPOMSLZKWNKHXOW-QFIPXVFZSA-N
MW600.75 g/mol
LogP3.57
Rot. Bonds12

About N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 11692895) has the molecular formula C30H36N10O2S and a molecular weight of 600.75 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID11692895
Molecular FormulaC30H36N10O2S
Molecular Weight600.75 g/mol
Exact Mass600.27
IUPAC NameN-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESC[C@@H](Cc1cccc(S(=O)(=O)N(C)CCN(C)C)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1
InChIInChI=1S/C30H36N10O2S/c1-22(18-23-10-9-13-25(19-23)43(41,42)38(4)17-16-37(2)3)34-29-31-15-14-27(36-29)39(5)30-35-26(24-11-7-6-8-12-24)20-28-32-21-33-40(28)30/h6-15,19-22H,16-18H2,1-5H3,(H,31,34,36)/t22-/m0/s1
InChIKeyPOMSLZKWNKHXOW-QFIPXVFZSA-N
XLogP3.57
TPSA124.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 11692895) is N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is C[C@@H](Cc1cccc(S(=O)(=O)N(C)CCN(C)C)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is POMSLZKWNKHXOW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36N10O2S/c1-22(18-23-10-9-13-25(19-23)43(41,42)38(4)17-16-37(2)3)34-29-31-15-14-27(36-29)39(5)30-35-26(24-11-7-6-8-12-24)20-28-32-21-33-40(28)30/h6-15,19-22H,16-18H2,1-5H3,(H,31,34,36)/t22-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 600.75 g/mol, XLogP of 3.57, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N-methyl-3-[(2S)-2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 11692895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).