5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine

C17H22ClFN10O3S — CID 66624258

About 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine

5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine (PubChem CID 66624258) has the molecular formula C17H22ClFN10O3S and a molecular weight of 500.95 g/mol. Its IUPAC name is 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine
• PubChem CID: 66624258
• Molecular Formula: C17H22ClFN10O3S
• Molecular Weight: 500.95 g/mol
• Exact Mass: 500.13
• IUPAC Name: 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine
• SMILES: COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(=O)(=O)N(C)C)c2Cl)[nH]n1
• InChI: InChI=1S/C17H22ClFN10O3S/c1-9(14-20-7-10(19)8-21-14)22-17-24-15(23-11-6-12(32-5)27-26-11)13(18)16(25-17)29(4)33(30,31)28(2)3/h6-9H,1-5H3,(H3,22,23,24,25,26,27)/t9-/m0/s1
• InChIKey: DNMGMJBQHFRGKB-VIFPVBQESA-N
• XLogP: 1.95
• TPSA: 154.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.95
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine?

The IUPAC name of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine (CID 66624258) is 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine.

What is the SMILES notation for 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine?

The canonical SMILES for 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine is COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(=O)(=O)N(C)C)c2Cl)[nH]n1.

What is the InChIKey of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine?

The InChIKey is DNMGMJBQHFRGKB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H22ClFN10O3S/c1-9(14-20-7-10(19)8-21-14)22-17-24-15(23-11-6-12(32-5)27-26-11)13(18)16(25-17)29(4)33(30,31)28(2)3/h6-9H,1-5H3,(H3,22,23,24,25,26,27)/t9-/m0/s1.

What are the key properties of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine?

5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 500.95 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-N-(3-methoxy-1H-pyrazol-5-yl)-4-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 66624258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).