N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one

C110H117F4N27O9S6 — CID 160643807

About N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one

N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one (PubChem CID 160643807) has the molecular formula C110H117F4N27O9S6 and a molecular weight of 2229.72 g/mol. Its IUPAC name is N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one.

Molecular Properties

• Compound Name: N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one
• PubChem CID: 160643807
• Molecular Formula: C110H117F4N27O9S6
• Molecular Weight: 2229.72 g/mol
• Exact Mass: 2227.78
• IUPAC Name: N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one
• SMILES: CC(=O)N[C@@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.CC(=O)N[C@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.CCCC1CN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3ccccc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(S(C)(=O)=O)cc3)c2s1
• InChI: InChI=1S/C24H24FN5O3S2.C23H23N5OS.2C21H23FN6O2S.C21H24FN5OS/c1-14(17-11-18(25)13-26-12-17)27-24-29-21(22-23(30-24)28-15(2)34-22)20(31)6-4-5-16-7-9-19(10-8-16)35(3,32)33;1-14(18-10-7-11-24-13-18)12-19(29)20-21-22(26-16(3)30-21)28-23(27-20)25-15(2)17-8-5-4-6-9-17;2*1-11(14-5-4-6-15(22)9-14)23-21-26-17(18-19(27-21)25-13(3)31-18)20(30)28-8-7-16(10-28)24-12(2)29;1-4-6-14-10-27(11-14)20(28)17-18-19(24-13(3)29-18)26-21(25-17)23-12(2)15-7-5-8-16(22)9-15/h7-14H,4-6H2,1-3H3,(H,27,29,30);4-11,13-15H,12H2,1-3H3,(H,25,27,28);2*4-6,9,11,16H,7-8,10H2,1-3H3,(H,24,29)(H,23,26,27);5,7-9,12,14H,4,6,10-11H2,1-3H3,(H,23,25,26)/t14-;14-,15+;11-,16+;11-,16-;12-/m01000/s1
• InChIKey: RJNGVBVIPISAFF-GBZRXIGDSA-N
• XLogP: 20.74
• TPSA: 466.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2229.72
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one?

The IUPAC name of N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one (CID 160643807) is N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one.

What is the SMILES notation for N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one?

The canonical SMILES for N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one is CC(=O)N[C@@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.CC(=O)N[C@H]1CCN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.CCCC1CN(C(=O)c2nc(N[C@@H](C)c3cccc(F)c3)nc3nc(C)sc23)C1.Cc1nc2nc(N[C@@H](C)c3ccccc3)nc(C(=O)C[C@@H](C)c3cccnc3)c2s1.Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)CCCc3ccc(S(C)(=O)=O)cc3)c2s1.

What is the InChIKey of N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one?

The InChIKey is RJNGVBVIPISAFF-GBZRXIGDSA-N. The full InChI is InChI=1S/C24H24FN5O3S2.C23H23N5OS.2C21H23FN6O2S.C21H24FN5OS/c1-14(17-11-18(25)13-26-12-17)27-24-29-21(22-23(30-24)28-15(2)34-22)20(31)6-4-5-16-7-9-19(10-8-16)35(3,32)33;1-14(18-10-7-11-24-13-18)12-19(29)20-21-22(26-16(3)30-21)28-23(27-20)25-15(2)17-8-5-4-6-9-17;2*1-11(14-5-4-6-15(22)9-14)23-21-26-17(18-19(27-21)25-13(3)31-18)20(30)28-8-7-16(10-28)24-12(2)29;1-4-6-14-10-27(11-14)20(28)17-18-19(24-13(3)29-18)26-21(25-17)23-12(2)15-7-5-8-16(22)9-15/h7-14H,4-6H2,1-3H3,(H,27,29,30);4-11,13-15H,12H2,1-3H3,(H,25,27,28);2*4-6,9,11,16H,7-8,10H2,1-3H3,(H,24,29)(H,23,26,27);5,7-9,12,14H,4,6,10-11H2,1-3H3,(H,23,25,26)/t14-;14-,15+;11-,16+;11-,16-;12-/m01000/s1.

What are the key properties of N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one?

N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one has a molecular weight of 2229.72 g/mol, XLogP of 20.74, 32 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;N-[(3S)-1-[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]pyrrolidin-3-yl]acetamide;[5-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-(3-propylazetidin-1-yl)methanone;1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-4-(4-methylsulfonylphenyl)butan-1-one;(3R)-1-[2-methyl-5-[[(1S)-1-phenylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-pyridin-3-ylbutan-1-one is sourced from PubChem (CID 160643807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).