3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C50H49BrF2N10O10S2 — CID 158472700

About 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 158472700) has the molecular formula C50H49BrF2N10O10S2 and a molecular weight of 1132.04 g/mol. Its IUPAC name is 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 158472700
• Molecular Formula: C50H49BrF2N10O10S2
• Molecular Weight: 1132.04 g/mol
• Exact Mass: 1130.22
• IUPAC Name: 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: C#CCNc1nc(C)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)OC)c(C)n1.COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCC#Cc2cc(O)cc(F)c2)nc1C.Oc1cc(F)cc(Br)c1
• InChI: InChI=1S/C25H24FN5O5S.C19H21N5O4S.C6H4BrFO/c1-14-21(23(34)31-19(24(35)36-3)13-28-22(33)20-7-5-9-37-20)15(2)30-25(29-14)27-8-4-6-16-10-17(26)12-18(32)11-16;1-5-8-20-19-22-11(2)15(12(3)23-19)17(26)24-13(18(27)28-4)10-21-16(25)14-7-6-9-29-14;7-4-1-5(8)3-6(9)2-4/h5,7,9-12,19,32H,8,13H2,1-3H3,(H,28,33)(H,31,34)(H,27,29,30);1,6-7,9,13H,8,10H2,2-4H3,(H,21,25)(H,24,26)(H,20,22,23);1-3,9H/t19-;13-;/m00./s1
• InChIKey: HGNUWYFOWCPBRS-OVNKVOPASA-N
• XLogP: 5.36
• TPSA: 285.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1132.04
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 158472700) is 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is C#CCNc1nc(C)c(C(=O)N[C@@H](CNC(=O)c2cccs2)C(=O)OC)c(C)n1.COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCC#Cc2cc(O)cc(F)c2)nc1C.Oc1cc(F)cc(Br)c1.

What is the InChIKey of 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The InChIKey is HGNUWYFOWCPBRS-OVNKVOPASA-N. The full InChI is InChI=1S/C25H24FN5O5S.C19H21N5O4S.C6H4BrFO/c1-14-21(23(34)31-19(24(35)36-3)13-28-22(33)20-7-5-9-37-20)15(2)30-25(29-14)27-8-4-6-16-10-17(26)12-18(32)11-16;1-5-8-20-19-22-11(2)15(12(3)23-19)17(26)24-13(18(27)28-4)10-21-16(25)14-7-6-9-29-14;7-4-1-5(8)3-6(9)2-4/h5,7,9-12,19,32H,8,13H2,1-3H3,(H,28,33)(H,31,34)(H,27,29,30);1,6-7,9,13H,8,10H2,2-4H3,(H,21,25)(H,24,26)(H,20,22,23);1-3,9H/t19-;13-;/m00./s1.

What are the key properties of 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 1132.04 g/mol, XLogP of 5.36, 16 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-fluorophenol;methyl (2S)-2-[[4,6-dimethyl-2-(prop-2-ynylamino)pyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;methyl (2S)-2-[[2-[3-(3-fluoro-5-hydroxyphenyl)prop-2-ynylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 158472700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).