4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one

C54H51Cl2FN12O7S3 — CID 157341361

About 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one

4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one (PubChem CID 157341361) has the molecular formula C54H51Cl2FN12O7S3 and a molecular weight of 1166.18 g/mol. Its IUPAC name is 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one
• PubChem CID: 157341361
• Molecular Formula: C54H51Cl2FN12O7S3
• Molecular Weight: 1166.18 g/mol
• Exact Mass: 1164.25
• IUPAC Name: 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one
• SMILES: Cc1nc2nc(Cl)nc(C(=O)CCCc3ccc(O)cc3)c2s1.Cc1nc2nc(Cl)nc(C(=O)O)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(O)cc3)c2s1.NCCc1ccc(O)cc1
• InChI: InChI=1S/C23H22FN5O2S.C16H14ClN3O2S.C8H11NO.C7H4ClN3O2S/c1-13(16-10-17(24)12-25-11-16)26-23-28-20(21-22(29-23)27-14(2)32-21)19(31)5-3-4-15-6-8-18(30)9-7-15;1-9-18-15-14(23-9)13(19-16(17)20-15)12(22)4-2-3-10-5-7-11(21)8-6-10;9-6-5-7-1-3-8(10)4-2-7;1-2-9-5-4(14-2)3(6(12)13)10-7(8)11-5/h6-13,30H,3-5H2,1-2H3,(H,26,28,29);5-8,21H,2-4H2,1H3;1-4,10H,5-6,9H2;1H3,(H,12,13)/t13-;;;/m0.../s1
• InChIKey: BGKYXUPLYIYRAH-JEZXJMRTSA-N
• XLogP: 11.61
• TPSA: 299.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.18
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one?

The IUPAC name of 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one (CID 157341361) is 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one.

What is the SMILES notation for 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one?

The canonical SMILES for 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one is Cc1nc2nc(Cl)nc(C(=O)CCCc3ccc(O)cc3)c2s1.Cc1nc2nc(Cl)nc(C(=O)O)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(O)cc3)c2s1.NCCc1ccc(O)cc1.

What is the InChIKey of 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one?

The InChIKey is BGKYXUPLYIYRAH-JEZXJMRTSA-N. The full InChI is InChI=1S/C23H22FN5O2S.C16H14ClN3O2S.C8H11NO.C7H4ClN3O2S/c1-13(16-10-17(24)12-25-11-16)26-23-28-20(21-22(29-23)27-14(2)32-21)19(31)5-3-4-15-6-8-18(30)9-7-15;1-9-18-15-14(23-9)13(19-16(17)20-15)12(22)4-2-3-10-5-7-11(21)8-6-10;9-6-5-7-1-3-8(10)4-2-7;1-2-9-5-4(14-2)3(6(12)13)10-7(8)11-5/h6-13,30H,3-5H2,1-2H3,(H,26,28,29);5-8,21H,2-4H2,1H3;1-4,10H,5-6,9H2;1H3,(H,12,13)/t13-;;;/m0.../s1.

What are the key properties of 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one?

4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one has a molecular weight of 1166.18 g/mol, XLogP of 11.61, 16 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)phenol;5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carboxylic acid;1-(5-chloro-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-4-(4-hydroxyphenyl)butan-1-one;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-hydroxyphenyl)butan-1-one is sourced from PubChem (CID 157341361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).