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

C27H32N8O3S — CID 56659759

IUPACN-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(NCCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1
InChIInChI=1S/C27H32N8O3S/c1-20-29-25(28-11-6-12-35-13-15-38-16-14-35)19-26(30-20)31-27-18-24(32-33-27)21-7-5-8-22(17-21)34-39(36,37)23-9-3-2-4-10-23/h2-5,7-10,17-19,34H,6,11-16H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyFMECAVUOMUCKKM-UHFFFAOYSA-N
MW548.67 g/mol
LogP3.85
Rot. Bonds11

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

N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 56659759) has the molecular formula C27H32N8O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID56659759
Molecular FormulaC27H32N8O3S
Molecular Weight548.67 g/mol
Exact Mass548.23
IUPAC NameN-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCc1nc(NCCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1
InChIInChI=1S/C27H32N8O3S/c1-20-29-25(28-11-6-12-35-13-15-38-16-14-35)19-26(30-20)31-27-18-24(32-33-27)21-7-5-8-22(17-21)34-39(36,37)23-9-3-2-4-10-23/h2-5,7-10,17-19,34H,6,11-16H2,1H3,(H3,28,29,30,31,32,33)
InChIKeyFMECAVUOMUCKKM-UHFFFAOYSA-N
XLogP3.85
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.67
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(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
N-[3-[3-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide
CID 56676922
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-(2-morpholin-4-yl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490685
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide (CID 56659759) is N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is Cc1nc(NCCCN2CCOCC2)cc(Nc2cc(-c3cccc(NS(=O)(=O)c4ccccc4)c3)[nH]n2)n1.
What is the InChIKey of N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is FMECAVUOMUCKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3S/c1-20-29-25(28-11-6-12-35-13-15-38-16-14-35)19-26(30-20)31-27-18-24(32-33-27)21-7-5-8-22(17-21)34-39(36,37)23-9-3-2-4-10-23/h2-5,7-10,17-19,34H,6,11-16H2,1H3,(H3,28,29,30,31,32,33).
What are the key properties of N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide?
N-[3-[3-[[2-methyl-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 548.67 g/mol, XLogP of 3.85, 11 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-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]amino]-1H-pyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 56659759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).