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

C32H32FN7O2S — CID 91452647

IUPAC4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2cnc3ccccc3c2)CC1)c1ccc(CNc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H32FN7O2S/c33-26-7-9-27(10-8-26)37-31-13-16-34-32(38-31)36-20-23-5-11-29(12-6-23)43(41,42)39-28-14-17-40(18-15-28)22-24-19-25-3-1-2-4-30(25)35-21-24/h1-13,16,19,21,28,39H,14-15,17-18,20,22H2,(H2,34,36,37,38)
InChIKeyIFIHETDTIYJLSZ-UHFFFAOYSA-N
MW597.72 g/mol
LogP5.46
Rot. Bonds10

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

4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (PubChem CID 91452647) has the molecular formula C32H32FN7O2S and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
PubChem CID91452647
Molecular FormulaC32H32FN7O2S
Molecular Weight597.72 g/mol
Exact Mass597.23
IUPAC Name4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
SMILESO=S(=O)(NC1CCN(Cc2cnc3ccccc3c2)CC1)c1ccc(CNc2nccc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C32H32FN7O2S/c33-26-7-9-27(10-8-26)37-31-13-16-34-32(38-31)36-20-23-5-11-29(12-6-23)43(41,42)39-28-14-17-40(18-15-28)22-24-19-25-3-1-2-4-30(25)35-21-24/h1-13,16,19,21,28,39H,14-15,17-18,20,22H2,(H2,34,36,37,38)
InChIKeyIFIHETDTIYJLSZ-UHFFFAOYSA-N
XLogP5.46
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 91235360
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113
N-cyclopentyl-4-[(4-fluorophenyl)methylamino]benzenesulfonamide
CID 119044383
4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 91608982
4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274865
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 143391644
4-N-(3,5-dichlorophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891626
N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]quinoline-3-sulfonamide
CID 118521609
4-N-[(4-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891413
4-N-(3-bromophenyl)-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891612
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-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 59828445

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide (CID 91452647) is 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is O=S(=O)(NC1CCN(Cc2cnc3ccccc3c2)CC1)c1ccc(CNc2nccc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
The InChIKey is IFIHETDTIYJLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2S/c33-26-7-9-27(10-8-26)37-31-13-16-34-32(38-31)36-20-23-5-11-29(12-6-23)43(41,42)39-28-14-17-40(18-15-28)22-24-19-25-3-1-2-4-30(25)35-21-24/h1-13,16,19,21,28,39H,14-15,17-18,20,22H2,(H2,34,36,37,38).
What are the key properties of 4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide?
4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide has a molecular weight of 597.72 g/mol, XLogP of 5.46, 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-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 91452647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).