2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide

C21H24FN7O3S — CID 68874129

IUPAC2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
SMILESCCC(NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1)C(N)=O
InChIInChI=1S/C21H24FN7O3S/c1-2-18(19(23)30)25-11-13-6-8-14(9-7-13)27-20-17(22)12-26-21(29-20)28-15-4-3-5-16(10-15)33(24,31)32/h3-10,12,18,25H,2,11H2,1H3,(H2,23,30)(H2,24,31,32)(H2,26,27,28,29)
InChIKeyDDHJTZVUZGWKRS-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.10
Rot. Bonds10

About 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide

2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide (PubChem CID 68874129) has the molecular formula C21H24FN7O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide.

Molecular Properties

Compound Name2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
PubChem CID68874129
Molecular FormulaC21H24FN7O3S
Molecular Weight473.53 g/mol
Exact Mass473.16
IUPAC Name2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
SMILESCCC(NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1)C(N)=O
InChIInChI=1S/C21H24FN7O3S/c1-2-18(19(23)30)25-11-13-6-8-14(9-7-13)27-20-17(22)12-26-21(29-20)28-15-4-3-5-16(10-15)33(24,31)32/h3-10,12,18,25H,2,11H2,1H3,(H2,23,30)(H2,24,31,32)(H2,26,27,28,29)
InChIKeyDDHJTZVUZGWKRS-UHFFFAOYSA-N
XLogP2.10
TPSA165.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide 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

2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874092
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 24743541
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141168330
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
The IUPAC name of 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide (CID 68874129) is 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide.
What is the SMILES notation for 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
The canonical SMILES for 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide is CCC(NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1)C(N)=O.
What is the InChIKey of 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
The InChIKey is DDHJTZVUZGWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O3S/c1-2-18(19(23)30)25-11-13-6-8-14(9-7-13)27-20-17(22)12-26-21(29-20)28-15-4-3-5-16(10-15)33(24,31)32/h3-10,12,18,25H,2,11H2,1H3,(H2,23,30)(H2,24,31,32)(H2,26,27,28,29).
What are the key properties of 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide has a molecular weight of 473.53 g/mol, XLogP of 2.10, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide is sourced from PubChem (CID 68874129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).