(2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

C78H102N34O7 — CID 157070415

About (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine

(2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 157070415) has the molecular formula C78H102N34O7 and a molecular weight of 1627.90 g/mol. Its IUPAC name is (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 157070415
• Molecular Formula: C78H102N34O7
• Molecular Weight: 1627.90 g/mol
• Exact Mass: 1626.87
• IUPAC Name: (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.CC(C)C[C@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.CN1CCN(c2cc(-n3nc(Nc4cccc5c4OCCO5)nc3N)ncn2)CC1.Nc1nc(Nc2ccc(NCCO)cc2)nn1-c1ccccn1
• InChI: InChI=1S/2C22H31N9O2.C19H23N9O2.C15H17N7O/c2*1-15(2)11-17(13-32)26-19-12-20(25-14-24-19)31-21(23)28-22(29-31)27-16-3-5-18(6-4-16)30-7-9-33-10-8-30;1-26-5-7-27(8-6-26)15-11-16(22-12-21-15)28-18(20)24-19(25-28)23-13-3-2-4-14-17(13)30-10-9-29-14;16-14-20-15(21-22(14)13-3-1-2-8-18-13)19-12-6-4-11(5-7-12)17-9-10-23/h2*3-6,12,14-15,17,32H,7-11,13H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);2-4,11-12H,5-10H2,1H3,(H3,20,23,24,25);1-8,17,23H,9-10H2,(H3,16,19,20,21)/t2*17-;;/m10../s1
• InChIKey: ACJAJSKXCSYQBT-LEFSJLFRSA-N
• XLogP: 6.38
• TPSA: 511.93 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 41
• Rotatable Bonds: 28
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1627.90
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine (CID 157070415) is (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is CC(C)C[C@@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.CC(C)C[C@H](CO)Nc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.CN1CCN(c2cc(-n3nc(Nc4cccc5c4OCCO5)nc3N)ncn2)CC1.Nc1nc(Nc2ccc(NCCO)cc2)nn1-c1ccccn1.

What is the InChIKey of (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

The InChIKey is ACJAJSKXCSYQBT-LEFSJLFRSA-N. The full InChI is InChI=1S/2C22H31N9O2.C19H23N9O2.C15H17N7O/c2*1-15(2)11-17(13-32)26-19-12-20(25-14-24-19)31-21(23)28-22(29-31)27-16-3-5-18(6-4-16)30-7-9-33-10-8-30;1-26-5-7-27(8-6-26)15-11-16(22-12-21-15)28-18(20)24-19(25-28)23-13-3-2-4-14-17(13)30-10-9-29-14;16-14-20-15(21-22(14)13-3-1-2-8-18-13)19-12-6-4-11(5-7-12)17-9-10-23/h2*3-6,12,14-15,17,32H,7-11,13H2,1-2H3,(H,24,25,26)(H3,23,27,28,29);2-4,11-12H,5-10H2,1H3,(H3,20,23,24,25);1-8,17,23H,9-10H2,(H3,16,19,20,21)/t2*17-;;/m10../s1.

What are the key properties of (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine?

(2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 1627.90 g/mol, XLogP of 6.38, 28 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]anilino]ethanol;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 157070415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).