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

C17H22ClFN10O2S — CID 66624729

IUPAC5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(=O)(=O)N(C)C)c2Cl)n[nH]1
InChIInChI=1S/C17H22ClFN10O2S/c1-9-6-12(27-26-9)23-15-13(18)16(29(5)32(30,31)28(3)4)25-17(24-15)22-10(2)14-20-7-11(19)8-21-14/h6-8,10H,1-5H3,(H3,22,23,24,25,26,27)/t10-/m0/s1
InChIKeyMCKXSNVHGYADLE-JTQLQIEISA-N
MW484.95 g/mol
LogP2.25
Rot. Bonds8

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

5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine (PubChem CID 66624729) has the molecular formula C17H22ClFN10O2S and a molecular weight of 484.95 g/mol. Its IUPAC name is 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
PubChem CID66624729
Molecular FormulaC17H22ClFN10O2S
Molecular Weight484.95 g/mol
Exact Mass484.13
IUPAC Name5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(=O)(=O)N(C)C)c2Cl)n[nH]1
InChIInChI=1S/C17H22ClFN10O2S/c1-9-6-12(27-26-9)23-15-13(18)16(29(5)32(30,31)28(3)4)25-17(24-15)22-10(2)14-20-7-11(19)8-21-14/h6-8,10H,1-5H3,(H3,22,23,24,25,26,27)/t10-/m0/s1
InChIKeyMCKXSNVHGYADLE-JTQLQIEISA-N
XLogP2.25
TPSA144.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The IUPAC name of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine (CID 66624729) is 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine is Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N(C)S(=O)(=O)N(C)C)c2Cl)n[nH]1.
What is the InChIKey of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
The InChIKey is MCKXSNVHGYADLE-JTQLQIEISA-N. The full InChI is InChI=1S/C17H22ClFN10O2S/c1-9-6-12(27-26-9)23-15-13(18)16(29(5)32(30,31)28(3)4)25-17(24-15)22-10(2)14-20-7-11(19)8-21-14/h6-8,10H,1-5H3,(H3,22,23,24,25,26,27)/t10-/m0/s1.
What are the key properties of 5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine?
5-chloro-4-N-(dimethylsulfamoyl)-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine has a molecular weight of 484.95 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4-N-methyl-6-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 66624729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).