3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

C21H22FN7O3S — CID 25127639

IUPAC3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCCn1ncc2cc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)ccc21
InChIInChI=1S/C21H22FN7O3S/c1-32-9-3-8-29-19-7-6-16(10-14(19)12-25-29)26-20-18(22)13-24-21(28-20)27-15-4-2-5-17(11-15)33(23,30)31/h2,4-7,10-13H,3,8-9H2,1H3,(H2,23,30,31)(H2,24,26,27,28)
InChIKeyMJRZUCYARBFJEE-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.14
Rot. Bonds9

About 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25127639) has the molecular formula C21H22FN7O3S and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25127639
Molecular FormulaC21H22FN7O3S
Molecular Weight471.52 g/mol
Exact Mass471.15
IUPAC Name3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCCn1ncc2cc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)ccc21
InChIInChI=1S/C21H22FN7O3S/c1-32-9-3-8-29-19-7-6-16(10-14(19)12-25-29)26-20-18(22)13-24-21(28-20)27-15-4-2-5-17(11-15)33(23,30)31/h2,4-7,10-13H,3,8-9H2,1H3,(H2,23,30,31)(H2,24,26,27,28)
InChIKeyMJRZUCYARBFJEE-UHFFFAOYSA-N
XLogP3.14
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047012
3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
CID 22060951
methyl 5-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 25123992
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
3-[[4-[3-chloro-4-(2-cyanoethyl)anilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 68874898
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25127639) is 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is COCCCn1ncc2cc(Nc3nc(Nc4cccc(S(N)(=O)=O)c4)ncc3F)ccc21.
What is the InChIKey of 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is MJRZUCYARBFJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O3S/c1-32-9-3-8-29-19-7-6-16(10-14(19)12-25-29)26-20-18(22)13-24-21(28-20)27-15-4-2-5-17(11-15)33(23,30)31/h2,4-7,10-13H,3,8-9H2,1H3,(H2,23,30,31)(H2,24,26,27,28).
What are the key properties of 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 471.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25127639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).