N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

C26H30N8O3S — CID 56676922

IUPACN-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1
InChIInChI=1S/C26H30N8O3S/c1-19-28-24(27-10-11-34-12-14-37-15-13-34)18-25(29-19)30-26-17-23(31-32-26)20-6-5-7-21(16-20)33-38(35,36)22-8-3-2-4-9-22/h2-9,16-18,33H,10-15H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyWHZMCJZHYNRDAM-UHFFFAOYSA-N
MW534.65 g/mol
LogP3.46
Rot. Bonds10

About N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide

N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 56676922) has the molecular formula C26H30N8O3S and a molecular weight of 534.65 g/mol. Its IUPAC name is N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID56676922
Molecular FormulaC26H30N8O3S
Molecular Weight534.65 g/mol
Exact Mass534.22
IUPAC NameN-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1
InChIInChI=1S/C26H30N8O3S/c1-19-28-24(27-10-11-34-12-14-37-15-13-34)18-25(29-19)30-26-17-23(31-32-26)20-6-5-7-21(16-20)33-38(35,36)22-8-3-2-4-9-22/h2-9,16-18,33H,10-15H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyWHZMCJZHYNRDAM-UHFFFAOYSA-N
XLogP3.46
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-({3-[3-(morpholin-4-yl)phenyl]-1H-pyrazol-5-yl}amino)benzene-1-sulfonamide
CID 6539631
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 53357593
N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56659759
N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]butane-1-sulfonamide
CID 56659825
N-[3-[3-[[6-(4-hydroxypiperidin-1-yl)-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56663233
N-[3-[3-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56666663
3-methyl-N-[3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56676977
N-[3-[3-[[6-[2-(dimethylamino)ethylamino]-2-methylpyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56683569
3-[4-[5-methyl-3-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490742
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(3-morpholin-4-ylmethyl-phenyl)-amine
CID 67481477
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-morpholin-4-yl-phenyl)-amine
CID 67481500
N-(3-((1H-pyrazol-3-yl)methyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)-6-morpholinopyridine-3-sulfonamide
CID 45102708

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 56676922) is N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1nc(NCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1.
What is the InChIKey of N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is WHZMCJZHYNRDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3S/c1-19-28-24(27-10-11-34-12-14-37-15-13-34)18-25(29-19)30-26-17-23(31-32-26)20-6-5-7-21(16-20)33-38(35,36)22-8-3-2-4-9-22/h2-9,16-18,33H,10-15H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 534.65 g/mol, XLogP of 3.46, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56676922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).