N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

C24H28N8O2S — CID 56683569

IUPACN-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(NCCN(C)C)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1
InChIInChI=1S/C24H28N8O2S/c1-17-26-22(25-12-13-32(2)3)16-23(27-17)28-24-15-21(29-30-24)18-8-7-9-19(14-18)31-35(33,34)20-10-5-4-6-11-20/h4-11,14-16,31H,12-13H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyKGUQOJDXSGGMCR-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.69
Rot. Bonds10

About N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 56683569) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID56683569
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC NameN-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(NCCN(C)C)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1
InChIInChI=1S/C24H28N8O2S/c1-17-26-22(25-12-13-32(2)3)16-23(27-17)28-24-15-21(29-30-24)18-8-7-9-19(14-18)31-35(33,34)20-10-5-4-6-11-20/h4-11,14-16,31H,12-13H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyKGUQOJDXSGGMCR-UHFFFAOYSA-N
XLogP3.69
TPSA127.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 56683569) is N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1nc(NCCN(C)C)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1.
What is the InChIKey of N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is KGUQOJDXSGGMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-17-26-22(25-12-13-32(2)3)16-23(27-17)28-24-15-21(29-30-24)18-8-7-9-19(14-18)31-35(33,34)20-10-5-4-6-11-20/h4-11,14-16,31H,12-13H2,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56683569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).