4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

C25H27FN6O2S — CID 91608982

IUPAC4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESC#CC(Nc1nccc(Nc2ccc(F)cc2)n1)c1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C25H27FN6O2S/c1-3-23(29-25-27-15-12-24(30-25)28-20-8-6-19(26)7-9-20)18-4-10-22(11-5-18)35(33,34)31-21-13-16-32(2)17-14-21/h1,4-12,15,21,23,31H,13-14,16-17H2,2H3,(H2,27,28,29,30)
InChIKeyJOWOTWRDLDAIKY-UHFFFAOYSA-N
MW494.60 g/mol
LogP3.52
Rot. Bonds8

About 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide

4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (PubChem CID 91608982) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
PubChem CID91608982
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
SMILESC#CC(Nc1nccc(Nc2ccc(F)cc2)n1)c1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C25H27FN6O2S/c1-3-23(29-25-27-15-12-24(30-25)28-20-8-6-19(26)7-9-20)18-4-10-22(11-5-18)35(33,34)31-21-13-16-32(2)17-14-21/h1,4-12,15,21,23,31H,13-14,16-17H2,2H3,(H2,27,28,29,30)
InChIKeyJOWOTWRDLDAIKY-UHFFFAOYSA-N
XLogP3.52
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-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

N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 69229290
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59828510
4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(thiophen-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 91235360
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-[(1-methylpyrrol-2-yl)methyl]benzenesulfonamide
CID 59828378
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
4-[[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]methyl]-N-[1-(quinolin-3-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 91452647
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781
N-cyclobutyl-4-(pyrimidin-2-ylamino)benzenesulfonamide
CID 142660407
fluoromethane;4-N-(4-fluorophenyl)-2-N-[4-[(1-methylpiperidin-4-yl)amino]sulfanylphenyl]pyrimidine-2,4-diamine;furan-2-ylmethanol
CID 143391648
N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 133373762
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 143391644

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide (CID 91608982) is 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is C#CC(Nc1nccc(Nc2ccc(F)cc2)n1)c1ccc(S(=O)(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is JOWOTWRDLDAIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c1-3-23(29-25-27-15-12-24(30-25)28-20-8-6-19(26)7-9-20)18-4-10-22(11-5-18)35(33,34)31-21-13-16-32(2)17-14-21/h1,4-12,15,21,23,31H,13-14,16-17H2,2H3,(H2,27,28,29,30).
What are the key properties of 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide?
4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 494.60 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]prop-2-ynyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 91608982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).