2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide

C21H21FN8O4S3 — CID 24743541

IUPAC2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(N)sc1S(=O)(=O)NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C21H21FN8O4S3/c1-12-19(35-20(23)27-12)37(33,34)26-10-13-5-7-14(8-6-13)28-18-17(22)11-25-21(30-18)29-15-3-2-4-16(9-15)36(24,31)32/h2-9,11,26H,10H2,1H3,(H2,23,27)(H2,24,31,32)(H2,25,28,29,30)
InChIKeyIGUCRQJKVJXXTR-UHFFFAOYSA-N
MW564.65 g/mol
LogP2.58
Rot. Bonds9

About 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide

2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide (PubChem CID 24743541) has the molecular formula C21H21FN8O4S3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
PubChem CID24743541
Molecular FormulaC21H21FN8O4S3
Molecular Weight564.65 g/mol
Exact Mass564.08
IUPAC Name2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide
SMILESCc1nc(N)sc1S(=O)(=O)NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C21H21FN8O4S3/c1-12-19(35-20(23)27-12)37(33,34)26-10-13-5-7-14(8-6-13)28-18-17(22)11-25-21(30-18)29-15-3-2-4-16(9-15)36(24,31)32/h2-9,11,26H,10H2,1H3,(H2,23,27)(H2,24,31,32)(H2,25,28,29,30)
InChIKeyIGUCRQJKVJXXTR-UHFFFAOYSA-N
XLogP2.58
TPSA195.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.65
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide with MolForge

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Related Compounds

N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
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
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
4-[[5-fluoro-4-[4-[(methylsulfonylmethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87758167
N-[[4-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 24743644
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide (CID 24743541) is 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide is Cc1nc(N)sc1S(=O)(=O)NCc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cc1.
What is the InChIKey of 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide?
The InChIKey is IGUCRQJKVJXXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O4S3/c1-12-19(35-20(23)27-12)37(33,34)26-10-13-5-7-14(8-6-13)28-18-17(22)11-25-21(30-18)29-15-3-2-4-16(9-15)36(24,31)32/h2-9,11,26H,10H2,1H3,(H2,23,27)(H2,24,31,32)(H2,25,28,29,30).
What are the key properties of 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide?
2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide has a molecular weight of 564.65 g/mol, XLogP of 2.58, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 24743541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).