ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

C87H109F2N35O7 — CID 159044819

About ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine

ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 159044819) has the molecular formula C87H109F2N35O7 and a molecular weight of 1795.06 g/mol. Its IUPAC name is ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159044819
• Molecular Formula: C87H109F2N35O7
• Molecular Weight: 1795.06 g/mol
• Exact Mass: 1793.92
• IUPAC Name: ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine
• SMILES: CCOC(=O)[C@@H]1CCCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)C1.CCOC(=O)[C@H]1CCCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)C1.CN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCNCC2)ncn1
• InChI: InChI=1S/2C24H30FN9O3.C20H26N10O.C19H23N7/c2*1-2-37-22(35)16-4-3-7-33(14-16)20-13-21(28-15-27-20)34-23(26)30-24(31-34)29-19-6-5-17(12-18(19)25)32-8-10-36-11-9-32;21-19-26-20(25-15-1-3-16(4-2-15)28-9-11-31-12-10-28)27-30(19)18-13-17(23-14-24-18)29-7-5-22-6-8-29;1-25-12-9-15(10-13-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-11-21-17/h2*5-6,12-13,15-16H,2-4,7-11,14H2,1H3,(H3,26,29,30,31);1-4,13-14,22H,5-12H2,(H3,21,25,26,27);2-8,11,15H,9-10,12-13H2,1H3,(H3,20,22,23,24)/t2*16-;;/m10../s1
• InChIKey: JWNDBVKLEUEYMA-NNOCCYJRSA-N
• XLogP: 7.70
• TPSA: 480.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 23
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.06
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine (CID 159044819) is ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is CCOC(=O)[C@@H]1CCCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)C1.CCOC(=O)[C@H]1CCCN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4F)nc3N)ncn2)C1.CN1CCC(c2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1cc(N2CCNCC2)ncn1.

What is the InChIKey of ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is JWNDBVKLEUEYMA-NNOCCYJRSA-N. The full InChI is InChI=1S/2C24H30FN9O3.C20H26N10O.C19H23N7/c2*1-2-37-22(35)16-4-3-7-33(14-16)20-13-21(28-15-27-20)34-23(26)30-24(31-34)29-19-6-5-17(12-18(19)25)32-8-10-36-11-9-32;21-19-26-20(25-15-1-3-16(4-2-15)28-9-11-31-12-10-28)27-30(19)18-13-17(23-14-24-18)29-7-5-22-6-8-29;1-25-12-9-15(10-13-25)14-5-7-16(8-6-14)22-19-23-18(20)26(24-19)17-4-2-3-11-21-17/h2*5-6,12-13,15-16H,2-4,7-11,14H2,1H3,(H3,26,29,30,31);1-4,13-14,22H,5-12H2,(H3,21,25,26,27);2-8,11,15H,9-10,12-13H2,1H3,(H3,20,22,23,24)/t2*16-;;/m10../s1.

What are the key properties of ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine?

ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1795.06 g/mol, XLogP of 7.70, 23 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;ethyl (3S)-1-[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]piperidine-3-carboxylate;3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;3-N-(4-morpholin-4-ylphenyl)-1-(6-piperazin-1-ylpyrimidin-4-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159044819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).