(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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

C82H103F3N36O8 — CID 158791730

About (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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 158791730) has the molecular formula C82H103F3N36O8 and a molecular weight of 1777.96 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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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: 158791730
• Molecular Formula: C82H103F3N36O8
• Molecular Weight: 1777.96 g/mol
• Exact Mass: 1776.87
• IUPAC Name: (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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: CC(C)[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)ncn1.CCOC(=O)N1CCC(Nc2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)CC1.C[C@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)ncn1.Nc1nc(Nc2ccc(C(=O)N3CCNCC3)cc2)nn1-c1ccccn1
• InChI: InChI=1S/C24H31FN10O3.C21H28FN9O2.C19H24FN9O2.C18H20N8O/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;1-13(2)17(11-32)26-18-10-19(25-12-24-18)31-20(23)28-21(29-31)27-16-4-3-14(9-15(16)22)30-5-7-33-8-6-30;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;19-17-23-18(24-26(17)15-3-1-2-8-21-15)22-14-6-4-13(5-7-14)16(27)25-11-9-20-10-12-25/h3-4,13-16H,2,5-12H2,1H3,(H,27,28,29)(H3,26,30,31,32);3-4,9-10,12-13,17,32H,5-8,11H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);2-3,8-9,11-12,30H,4-7,10H2,1H3,(H,22,23,24)(H3,21,25,26,27);1-8,20H,9-12H2,(H3,19,22,23,24)/t;17-;12-;/m.11./s1
• InChIKey: ISJAOKRRFVDKHI-YDXARLSVSA-N
• XLogP: 6.36
• TPSA: 541.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 26
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1777.96
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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 158791730) is (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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 CC(C)[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)ncn1.CCOC(=O)N1CCC(Nc2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)CC1.C[C@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3F)nc2N)ncn1.Nc1nc(Nc2ccc(C(=O)N3CCNCC3)cc2)nn1-c1ccccn1.

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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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 ISJAOKRRFVDKHI-YDXARLSVSA-N. The full InChI is InChI=1S/C24H31FN10O3.C21H28FN9O2.C19H24FN9O2.C18H20N8O/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;1-13(2)17(11-32)26-18-10-19(25-12-24-18)31-20(23)28-21(29-31)27-16-4-3-14(9-15(16)22)30-5-7-33-8-6-30;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;19-17-23-18(24-26(17)15-3-1-2-8-21-15)22-14-6-4-13(5-7-14)16(27)25-11-9-20-10-12-25/h3-4,13-16H,2,5-12H2,1H3,(H,27,28,29)(H3,26,30,31,32);3-4,9-10,12-13,17,32H,5-8,11H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);2-3,8-9,11-12,30H,4-7,10H2,1H3,(H,22,23,24)(H3,21,25,26,27);1-8,20H,9-12H2,(H3,19,22,23,24)/t;17-;12-;/m.11./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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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 1777.96 g/mol, XLogP of 6.36, 26 rotatable bonds, 14 hydrogen bond donors, and 42 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]-3-methylbutan-1-ol;(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;[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]phenyl]-piperazin-1-ylmethanone;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 158791730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).