[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane

C31H34N7O5S+ — CID 142946383

IUPAC[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
SMILESCC.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5ccc([NH+]=O)cc5)cc4)n3)cc2)CC1
InChIInChI=1S/C29H27N7O5S.C2H6/c1-20(37)35-16-18-36(19-17-35)28(38)22-4-6-23(7-5-22)31-29-30-15-14-27(32-29)21-2-8-25(9-3-21)34-42(40,41)26-12-10-24(33-39)11-13-26;1-2/h2-15,34H,16-19H2,1H3,(H,30,31,32);1-2H3/p+1
InChIKeyRGJOKBGKEUITRU-UHFFFAOYSA-O
MW616.72 g/mol
LogP3.50
Rot. Bonds8

About [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane

[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane (PubChem CID 142946383) has the molecular formula C31H34N7O5S+ and a molecular weight of 616.72 g/mol. Its IUPAC name is [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane.

Molecular Properties

Compound Name[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
PubChem CID142946383
Molecular FormulaC31H34N7O5S+
Molecular Weight616.72 g/mol
Exact Mass616.23
IUPAC Name[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
SMILESCC.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5ccc([NH+]=O)cc5)cc4)n3)cc2)CC1
InChIInChI=1S/C29H27N7O5S.C2H6/c1-20(37)35-16-18-36(19-17-35)28(38)22-4-6-23(7-5-22)31-29-30-15-14-27(32-29)21-2-8-25(9-3-21)34-42(40,41)26-12-10-24(33-39)11-13-26;1-2/h2-15,34H,16-19H2,1H3,(H,30,31,32);1-2H3/p+1
InChIKeyRGJOKBGKEUITRU-UHFFFAOYSA-O
XLogP3.50
TPSA155.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane with MolForge

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Related Compounds

1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
CID 142145466
1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142145366
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599486
[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716750
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane?
The IUPAC name of [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane (CID 142946383) is [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane.
What is the SMILES notation for [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane?
The canonical SMILES for [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane is CC.CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(NS(=O)(=O)c5ccc([NH+]=O)cc5)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane?
The InChIKey is RGJOKBGKEUITRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27N7O5S.C2H6/c1-20(37)35-16-18-36(19-17-35)28(38)22-4-6-23(7-5-22)31-29-30-15-14-27(32-29)21-2-8-25(9-3-21)34-42(40,41)26-12-10-24(33-39)11-13-26;1-2/h2-15,34H,16-19H2,1H3,(H,30,31,32);1-2H3/p+1.
What are the key properties of [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane?
[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane has a molecular weight of 616.72 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane is sourced from PubChem (CID 142946383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).