3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

C27H25FN6O5S — CID 175722161

IUPAC3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)[C@@H](C)Oc3ccc(Nc4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4F)cc32)cc1
InChIInChI=1S/C27H25FN6O5S/c1-16-26(35)34(15-17-6-9-20(38-2)10-7-17)23-13-19(8-11-24(23)39-16)31-25-22(28)14-30-27(33-25)32-18-4-3-5-21(12-18)40(29,36)37/h3-14,16H,15H2,1-2H3,(H2,29,36,37)(H2,30,31,32,33)/t16-/m1/s1
InChIKeyPPVYWAJRXXGFJJ-MRXNPFEDSA-N
MW564.60 g/mol
LogP4.07
Rot. Bonds8

About 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 175722161) has the molecular formula C27H25FN6O5S and a molecular weight of 564.60 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID175722161
Molecular FormulaC27H25FN6O5S
Molecular Weight564.60 g/mol
Exact Mass564.16
IUPAC Name3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)[C@@H](C)Oc3ccc(Nc4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4F)cc32)cc1
InChIInChI=1S/C27H25FN6O5S/c1-16-26(35)34(15-17-6-9-20(38-2)10-7-17)23-13-19(8-11-24(23)39-16)31-25-22(28)14-30-27(33-25)32-18-4-3-5-21(12-18)40(29,36)37/h3-14,16H,15H2,1-2H3,(H2,29,36,37)(H2,30,31,32,33)/t16-/m1/s1
InChIKeyPPVYWAJRXXGFJJ-MRXNPFEDSA-N
XLogP4.07
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[[4-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 67047010
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
N-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methyl]thiophene-2-sulfonamide
CID 69263213
3-[[5-fluoro-4-[[1-(3-methoxypropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25127639
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
2-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenoxy]acetamide
CID 15605078
2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841
3-[[4-[(2,2-dimethyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69246912

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 175722161) is 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(CN2C(=O)[C@@H](C)Oc3ccc(Nc4nc(Nc5cccc(S(N)(=O)=O)c5)ncc4F)cc32)cc1.
What is the InChIKey of 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is PPVYWAJRXXGFJJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H25FN6O5S/c1-16-26(35)34(15-17-6-9-20(38-2)10-7-17)23-13-19(8-11-24(23)39-16)31-25-22(28)14-30-27(33-25)32-18-4-3-5-21(12-18)40(29,36)37/h3-14,16H,15H2,1-2H3,(H2,29,36,37)(H2,30,31,32,33)/t16-/m1/s1.
What are the key properties of 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 564.60 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazin-6-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 175722161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).