4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide

C27H29FN6O2S2 — CID 91235360

IUPAC4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2ccsc2)CC1)c1ccc(CNc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H29FN6O2S2/c28-22-3-5-23(6-4-22)31-26-9-13-29-27(32-26)30-17-20-1-7-25(8-2-20)38(35,36)33-24-10-14-34(15-11-24)18-21-12-16-37-19-21/h1-9,12-13,16,19,24,33H,10-11,14-15,17-18H2,(H2,29,30,31,32)
InChIKeyPRZAPLBKFGASJC-UHFFFAOYSA-N
MW552.70 g/mol
LogP4.98
Rot. Bonds10

About 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide

4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 91235360) has the molecular formula C27H29FN6O2S2 and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
PubChem CID91235360
Molecular FormulaC27H29FN6O2S2
Molecular Weight552.70 g/mol
Exact Mass552.18
IUPAC Name4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2ccsc2)CC1)c1ccc(CNc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C27H29FN6O2S2/c28-22-3-5-23(6-4-22)31-26-9-13-29-27(32-26)30-17-20-1-7-25(8-2-20)38(35,36)33-24-10-14-34(15-11-24)18-21-12-16-37-19-21/h1-9,12-13,16,19,24,33H,10-11,14-15,17-18H2,(H2,29,30,31,32)
InChIKeyPRZAPLBKFGASJC-UHFFFAOYSA-N
XLogP4.98
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 91452647
N-cyclopentyl-4-[(4-fluorophenyl)methylamino]benzenesulfonamide
CID 119044383
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113
4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 91608982
2-[4-[[1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]sulfamoyl]phenoxy]acetamide
CID 126853834
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59828510
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
1-(4-fluorophenyl)sulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770625
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891626
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 143391644
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781
4-fluoro-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzenesulfonamide
CID 71810066

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (CID 91235360) is 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is O=S(=O)(NC1CCN(Cc2ccsc2)CC1)c1ccc(CNc2nccc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is PRZAPLBKFGASJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2S2/c28-22-3-5-23(6-4-22)31-26-9-13-29-27(32-26)30-17-20-1-7-25(8-2-20)38(35,36)33-24-10-14-34(15-11-24)18-21-12-16-37-19-21/h1-9,12-13,16,19,24,33H,10-11,14-15,17-18H2,(H2,29,30,31,32).
What are the key properties of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 552.70 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 91235360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).