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

C84H103F4N37O8 — CID 157374548

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

1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 157374548) has the molecular formula C84H103F4N37O8 and a molecular weight of 1834.99 g/mol. Its IUPAC name is 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
• PubChem CID: 157374548
• Molecular Formula: C84H103F4N37O8
• Molecular Weight: 1834.99 g/mol
• Exact Mass: 1833.87
• IUPAC Name: 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
• SMILES: CC(=O)N1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3F)ncn2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CCC(CO)CC3)ncn2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CC[C@@H](O)C3)ncn2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CC[C@H](O)C3)ncn2)n1
• InChI: InChI=1S/C22H27FN10O2.C22H28FN9O2.2C20H24FN9O2/c1-15(34)30-4-6-32(7-5-30)19-13-20(26-14-25-19)33-22(28-21(24)29-33)27-18-3-2-16(12-17(18)23)31-8-10-35-11-9-31;23-17-11-16(30-7-9-34-10-8-30)1-2-18(17)27-22-28-21(24)29-32(22)20-12-19(25-14-26-20)31-5-3-15(13-33)4-6-31;2*21-15-9-13(28-5-7-32-8-6-28)1-2-16(15)25-20-26-19(22)27-30(20)18-10-17(23-12-24-18)29-4-3-14(31)11-29/h2-3,12-14H,4-11H2,1H3,(H3,24,27,28,29);1-2,11-12,14-15,33H,3-10,13H2,(H3,24,27,28,29);2*1-2,9-10,12,14,31H,3-8,11H2,(H3,22,25,26,27)/t;;2*14-/m..10/s1
• InChIKey: BKDYEYNWWATJPV-MUFCHIBISA-N
• XLogP: 4.45
• TPSA: 522.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 44
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.99
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

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

The IUPAC name of 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol (CID 157374548) is 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol.

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

The canonical SMILES for 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol is CC(=O)N1CCN(c2cc(-n3nc(N)nc3Nc3ccc(N4CCOCC4)cc3F)ncn2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CCC(CO)CC3)ncn2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CC[C@@H](O)C3)ncn2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CC[C@H](O)C3)ncn2)n1.

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

The InChIKey is BKDYEYNWWATJPV-MUFCHIBISA-N. The full InChI is InChI=1S/C22H27FN10O2.C22H28FN9O2.2C20H24FN9O2/c1-15(34)30-4-6-32(7-5-30)19-13-20(26-14-25-19)33-22(28-21(24)29-33)27-18-3-2-16(12-17(18)23)31-8-10-35-11-9-31;23-17-11-16(30-7-9-34-10-8-30)1-2-18(17)27-22-28-21(24)29-32(22)20-12-19(25-14-26-20)31-5-3-15(13-33)4-6-31;2*21-15-9-13(28-5-7-32-8-6-28)1-2-16(15)25-20-26-19(22)27-30(20)18-10-17(23-12-24-18)29-4-3-14(31)11-29/h2-3,12-14H,4-11H2,1H3,(H3,24,27,28,29);1-2,11-12,14-15,33H,3-10,13H2,(H3,24,27,28,29);2*1-2,9-10,12,14,31H,3-8,11H2,(H3,22,25,26,27)/t;;2*14-/m..10/s1.

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

1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 1834.99 g/mol, XLogP of 4.45, 21 rotatable bonds, 11 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone;[1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidin-4-yl]methanol;(3R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol;(3S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 157374548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).