[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C64H80F3N27O6 — CID 159606675

About [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 159606675) has the molecular formula C64H80F3N27O6 and a molecular weight of 1380.52 g/mol. Its IUPAC name is [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• PubChem CID: 159606675
• Molecular Formula: C64H80F3N27O6
• Molecular Weight: 1380.52 g/mol
• Exact Mass: 1379.67
• IUPAC Name: [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
• SMILES: Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC(CO)CC2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC[C@@H]2CO)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC[C@H]2CO)ncn1
• InChI: InChI=1S/C22H28FN9O2.2C21H26FN9O2/c23-17-11-16(30-7-9-34-10-8-30)1-2-18(17)27-22-28-21(24)32(29-22)20-12-19(25-14-26-20)31-5-3-15(13-33)4-6-31;2*22-16-10-14(29-6-8-33-9-7-29)3-4-17(16)26-21-27-20(23)31(28-21)19-11-18(24-13-25-19)30-5-1-2-15(30)12-32/h1-2,11-12,14-15,33H,3-10,13H2,(H3,24,27,28,29);2*3-4,10-11,13,15,32H,1-2,5-9,12H2,(H3,23,26,27,28)/t;2*15-/m.10/s1
• InChIKey: MMDXOEHWANAWON-ZDSKBCENSA-N
• XLogP: 4.21
• TPSA: 391.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The IUPAC name of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 159606675) is [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

What is the SMILES notation for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The canonical SMILES for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC(CO)CC2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC[C@@H]2CO)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N2CCC[C@H]2CO)ncn1.

What is the InChIKey of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

The InChIKey is MMDXOEHWANAWON-ZDSKBCENSA-N. The full InChI is InChI=1S/C22H28FN9O2.2C21H26FN9O2/c23-17-11-16(30-7-9-34-10-8-30)1-2-18(17)27-22-28-21(24)32(29-22)20-12-19(25-14-26-20)31-5-3-15(13-33)4-6-31;2*22-16-10-14(29-6-8-33-9-7-29)3-4-17(16)26-21-27-20(23)31(28-21)19-11-18(24-13-25-19)30-5-1-2-15(30)12-32/h1-2,11-12,14-15,33H,3-10,13H2,(H3,24,27,28,29);2*3-4,10-11,13,15,32H,1-2,5-9,12H2,(H3,23,26,27,28)/t;2*15-/m.10/s1.

What are the key properties of [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?

[1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 1380.52 g/mol, XLogP of 4.21, 18 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;[(2S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;[(2R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 159606675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).