4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C25H28N6O3S — CID 118559526

IUPAC4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2CC=C(c3cc(NCCc4ccc(S(N)(=O)=O)cc4)nc(N)n3)CC2)cc1
InChIInChI=1S/C25H28N6O3S/c1-17-2-6-20(7-3-17)24(32)31-14-11-19(12-15-31)22-16-23(30-25(26)29-22)28-13-10-18-4-8-21(9-5-18)35(27,33)34/h2-9,11,16H,10,12-15H2,1H3,(H2,27,33,34)(H3,26,28,29,30)
InChIKeyCOXBXTFYZOHAIE-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.60
Rot. Bonds7

About 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 118559526) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID118559526
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(C(=O)N2CC=C(c3cc(NCCc4ccc(S(N)(=O)=O)cc4)nc(N)n3)CC2)cc1
InChIInChI=1S/C25H28N6O3S/c1-17-2-6-20(7-3-17)24(32)31-14-11-19(12-15-31)22-16-23(30-25(26)29-22)28-13-10-18-4-8-21(9-5-18)35(27,33)34/h2-9,11,16H,10,12-15H2,1H3,(H2,27,33,34)(H3,26,28,29,30)
InChIKeyCOXBXTFYZOHAIE-UHFFFAOYSA-N
XLogP2.60
TPSA144.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221
4-[2-[[6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112859175
N,N-diethyl-4-[4-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]benzenesulfonamide
CID 47014257
4-[2-[[5-(piperidine-1-carbonyl)-3-pyridinyl]amino]ethyl]benzenesulfonamide
CID 109226302
2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294064
4-[2-[[6-(tert-butylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112874870
4-[2-[[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112922508
4-[2-[[6-(3-aminocyclobutyl)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 91793394
4-(4-methylphenyl)-N-(4-sulfamoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 17416490
4-[2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]ethyl]benzenesulfonamide
CID 177234133
4-[2-[[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 112913985
N-butan-2-yl-2-methyl-6-[2-(4-sulfamoylphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109362549

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 118559526) is 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1ccc(C(=O)N2CC=C(c3cc(NCCc4ccc(S(N)(=O)=O)cc4)nc(N)n3)CC2)cc1.
What is the InChIKey of 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is COXBXTFYZOHAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-17-2-6-20(7-3-17)24(32)31-14-11-19(12-15-31)22-16-23(30-25(26)29-22)28-13-10-18-4-8-21(9-5-18)35(27,33)34/h2-9,11,16H,10,12-15H2,1H3,(H2,27,33,34)(H3,26,28,29,30).
What are the key properties of 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 492.61 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-[1-(4-methylbenzoyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 118559526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).