4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

C23H27FN8O3S — CID 171087583

IUPAC4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C3CC(Oc4nccc(N5CCCNCC5)n4)C3)cn2)c(F)c1
InChIInChI=1S/C23H27FN8O3S/c24-19-12-18(36(25,33)34)2-3-20(19)30-22-28-13-16(14-29-22)15-10-17(11-15)35-23-27-6-4-21(31-23)32-8-1-5-26-7-9-32/h2-4,6,12-15,17,26H,1,5,7-11H2,(H2,25,33,34)(H,28,29,30)
InChIKeyKPKQLJAZXNITHP-UHFFFAOYSA-N
MW514.59 g/mol
LogP1.92
Rot. Bonds7

About 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide

4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (PubChem CID 171087583) has the molecular formula C23H27FN8O3S and a molecular weight of 514.59 g/mol. Its IUPAC name is 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
PubChem CID171087583
Molecular FormulaC23H27FN8O3S
Molecular Weight514.59 g/mol
Exact Mass514.19
IUPAC Name4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(C3CC(Oc4nccc(N5CCCNCC5)n4)C3)cn2)c(F)c1
InChIInChI=1S/C23H27FN8O3S/c24-19-12-18(36(25,33)34)2-3-20(19)30-22-28-13-16(14-29-22)15-10-17(11-15)35-23-27-6-4-21(31-23)32-8-1-5-26-7-9-32/h2-4,6,12-15,17,26H,1,5,7-11H2,(H2,25,33,34)(H,28,29,30)
InChIKeyKPKQLJAZXNITHP-UHFFFAOYSA-N
XLogP1.92
TPSA148.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(5-cyclobutylpyrimidin-2-yl)amino]-3-fluorobenzenesulfonamide
CID 171087301
[(1R,3S)-3-[2-(2-fluoro-4-sulfamoylanilino)pyrimidin-5-yl]cyclopentyl] N-[(1S)-1-(3-cyanophenyl)ethyl]carbamate
CID 171087477
N-(2,4-difluorophenyl)-4-piperidin-1-ylpyrimidin-2-amine
CID 112884594
(1S,2S,4S)-4-amino-2-[[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]amino]cyclopentan-1-ol
CID 167880237
3-fluoro-4-[(12-oxospiro[1,3,5,10,11-pentazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 162360067
[3-[3-(2-fluoro-4-sulfamoylanilino)-1H-pyrazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
CID 177076305
3-[2-[2-[4-(1,4-diazepan-1-ylsulfonyl)anilino]pyrimidin-5-yl]ethenyl]benzenesulfonamide
CID 69443908
3-(2-fluoro-4-piperidin-4-ylanilino)-5-piperidin-1-ylpyrazine-2-carboxamide
CID 138516087
4-[[4-[(1S,2R)-5,5-difluoro-2-hydroxycyclohexyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide
CID 177300120
3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
3-fluoro-4-(4-piperidin-4-yloxypyrazolo[5,4-d]pyrimidin-1-yl)benzenesulfonamide
CID 141106636
4-[[2-(2-fluoro-4-methylsulfonylanilino)-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141132562

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide (CID 171087583) is 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(C3CC(Oc4nccc(N5CCCNCC5)n4)C3)cn2)c(F)c1.
What is the InChIKey of 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
The InChIKey is KPKQLJAZXNITHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O3S/c24-19-12-18(36(25,33)34)2-3-20(19)30-22-28-13-16(14-29-22)15-10-17(11-15)35-23-27-6-4-21(31-23)32-8-1-5-26-7-9-32/h2-4,6,12-15,17,26H,1,5,7-11H2,(H2,25,33,34)(H,28,29,30).
What are the key properties of 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide?
4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide has a molecular weight of 514.59 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[4-(1,4-diazepan-1-yl)pyrimidin-2-yl]oxycyclobutyl]pyrimidin-2-yl]amino]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 171087583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).