(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C87H109F3N38O8 — CID 160931022

About (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 160931022) has the molecular formula C87H109F3N38O8 and a molecular weight of 1872.08 g/mol. Its IUPAC name is (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 160931022
• Molecular Formula: C87H109F3N38O8
• Molecular Weight: 1872.08 g/mol
• Exact Mass: 1870.92
• IUPAC Name: (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)CC1.CN(C)CCNc1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2)ncn1.C[C@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1
• InChI: InChI=1S/C24H31FN10O3.C24H26FN9O2.C20H28N10O.C19H24FN9O2/c1-2-38-24(36)34-7-5-16(6-8-34)29-20-14-21(28-15-27-20)35-22(26)31-23(32-35)30-19-4-3-17(13-18(19)25)33-9-11-37-12-10-33;25-18-12-17(33-8-10-36-11-9-33)6-7-19(18)30-24-31-23(26)34(32-24)22-13-21(27-15-28-22)29-20(14-35)16-4-2-1-3-5-16;1-28(2)8-7-22-17-13-18(24-14-23-17)30-20(26-19(21)27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;1-12(10-30)24-16-9-17(23-11-22-16)29-18(21)26-19(27-29)25-15-3-2-13(8-14(15)20)28-4-6-31-7-5-28/h3-4,13-16H,2,5-12H2,1H3,(H,27,28,29)(H3,26,30,31,32);1-7,12-13,15,20,35H,8-11,14H2,(H,27,28,29)(H3,26,30,31,32);3-6,13-14H,7-12H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-3,8-9,11-12,30H,4-7,10H2,1H3,(H,22,23,24)(H3,21,25,26,27)/t;20-;;12-/m.1.1/s1
• InChIKey: STGOZUINCLABBD-STUYONKGSA-N
• XLogP: 7.24
• TPSA: 549.40 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 45
• Rotatable Bonds: 30
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1872.08
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 160931022) is (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)CC1.CN(C)CCNc1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2)ncn1.C[C@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1.

What is the InChIKey of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is STGOZUINCLABBD-STUYONKGSA-N. The full InChI is InChI=1S/C24H31FN10O3.C24H26FN9O2.C20H28N10O.C19H24FN9O2/c1-2-38-24(36)34-7-5-16(6-8-34)29-20-14-21(28-15-27-20)35-22(26)31-23(32-35)30-19-4-3-17(13-18(19)25)33-9-11-37-12-10-33;25-18-12-17(33-8-10-36-11-9-33)6-7-19(18)30-24-31-23(26)34(32-24)22-13-21(27-15-28-22)29-20(14-35)16-4-2-1-3-5-16;1-28(2)8-7-22-17-13-18(24-14-23-17)30-20(26-19(21)27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;1-12(10-30)24-16-9-17(23-11-22-16)29-18(21)26-19(27-29)25-15-3-2-13(8-14(15)20)28-4-6-31-7-5-28/h3-4,13-16H,2,5-12H2,1H3,(H,27,28,29)(H3,26,30,31,32);1-7,12-13,15,20,35H,8-11,14H2,(H,27,28,29)(H3,26,30,31,32);3-6,13-14H,7-12H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);2-3,8-9,11-12,30H,4-7,10H2,1H3,(H,22,23,24)(H3,21,25,26,27)/t;20-;;12-/m.1.1/s1.

What are the key properties of (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 1872.08 g/mol, XLogP of 7.24, 30 rotatable bonds, 14 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]propan-1-ol;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;ethyl 4-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 160931022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).