(2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C85H105F3N38O7 — CID 159514599

About (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

(2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 159514599) has the molecular formula C85H105F3N38O7 and a molecular weight of 1828.03 g/mol. Its IUPAC name is (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159514599
• Molecular Formula: C85H105F3N38O7
• Molecular Weight: 1828.03 g/mol
• Exact Mass: 1826.90
• IUPAC Name: (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: NC(=O)[C@@H]1CCCN1c1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2F)ncn1.NC(=O)[C@H]1CCCN1c1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2F)ncn1.Nc1nc(Nc2ccc(CN3CCOCC3)cc2)nn1-c1ccnc(N2CCCCC2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CCC[C@@H]3CO)ncn2)n1
• InChI: InChI=1S/C22H29N9O.2C21H25FN10O2.C21H26FN9O2/c23-20-27-21(25-18-6-4-17(5-7-18)16-29-12-14-32-15-13-29)28-31(20)19-8-9-24-22(26-19)30-10-2-1-3-11-30;2*22-14-10-13(30-6-8-34-9-7-30)3-4-15(14)27-21-28-20(24)29-32(21)18-11-17(25-12-26-18)31-5-1-2-16(31)19(23)33;22-16-10-14(29-6-8-33-9-7-29)3-4-17(16)26-21-27-20(23)28-31(21)19-11-18(24-13-25-19)30-5-1-2-15(30)12-32/h4-9H,1-3,10-16H2,(H3,23,25,27,28);2*3-4,10-12,16H,1-2,5-9H2,(H2,23,33)(H3,24,27,28,29);3-4,10-11,13,15,32H,1-2,5-9,12H2,(H3,23,26,27,28)/t;2*16-;15-/m.101/s1
• InChIKey: MBAHURDBIQTFSS-LBEYYIGZSA-N
• XLogP: 5.15
• TPSA: 547.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 43
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1828.03
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 159514599) is (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

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

The canonical SMILES for (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is NC(=O)[C@@H]1CCCN1c1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2F)ncn1.NC(=O)[C@H]1CCCN1c1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2F)ncn1.Nc1nc(Nc2ccc(CN3CCOCC3)cc2)nn1-c1ccnc(N2CCCCC2)n1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)n(-c2cc(N3CCC[C@@H]3CO)ncn2)n1.

What is the InChIKey of (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is MBAHURDBIQTFSS-LBEYYIGZSA-N. The full InChI is InChI=1S/C22H29N9O.2C21H25FN10O2.C21H26FN9O2/c23-20-27-21(25-18-6-4-17(5-7-18)16-29-12-14-32-15-13-29)28-31(20)19-8-9-24-22(26-19)30-10-2-1-3-11-30;2*22-14-10-13(30-6-8-34-9-7-30)3-4-15(14)27-21-28-20(24)29-32(21)18-11-17(25-12-26-18)31-5-1-2-16(31)19(23)33;22-16-10-14(29-6-8-33-9-7-29)3-4-17(16)26-21-27-20(23)28-31(21)19-11-18(24-13-25-19)30-5-1-2-15(30)12-32/h4-9H,1-3,10-16H2,(H3,23,25,27,28);2*3-4,10-12,16H,1-2,5-9H2,(H2,23,33)(H3,24,27,28,29);3-4,10-11,13,15,32H,1-2,5-9,12H2,(H3,23,26,27,28)/t;2*16-;15-/m.101/s1.

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

(2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1828.03 g/mol, XLogP of 5.15, 24 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidine-2-carboxamide;[(2R)-1-[6-[3-amino-5-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]pyrrolidin-2-yl]methanol;3-N-[4-(morpholin-4-ylmethyl)phenyl]-1-(2-piperidin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159514599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).