2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine

C86H100ClFN34O5 — CID 161022323

About 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine

2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 161022323) has the molecular formula C86H100ClFN34O5 and a molecular weight of 1744.43 g/mol. Its IUPAC name is 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 161022323
• Molecular Formula: C86H100ClFN34O5
• Molecular Weight: 1744.43 g/mol
• Exact Mass: 1742.83
• IUPAC Name: 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CC(C)Oc1cc(Nc2nc(N)n(-c3ccnc(N4CCN(C)CC4)c3)n2)ccc1N1CCOCC1.CN1CCN(Cc2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2Cl)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc(OCCO)cc2F)nn1-c1cc(Nc2ccccc2)ncn1
• InChI: InChI=1S/C25H35N9O2.C22H22ClN9O.C20H19FN8O2.C19H24N8/c1-18(2)36-22-16-19(4-5-21(22)32-12-14-35-15-13-32)28-25-29-24(26)34(30-25)20-6-7-27-23(17-20)33-10-8-31(3)9-11-33;23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15;21-15-10-14(31-9-8-30)6-7-16(15)26-20-27-19(22)29(28-20)18-11-17(23-12-24-18)25-13-4-2-1-3-5-13;1-25-10-12-26(13-11-25)14-15-5-7-16(8-6-15)22-19-23-18(20)27(24-19)17-4-2-3-9-21-17/h4-7,16-18H,8-15H2,1-3H3,(H3,26,28,29,30);1-7,12-14H,8-11H2,(H,25,26,27)(H3,24,28,29,30);1-7,10-12,30H,8-9H2,(H,23,24,25)(H3,22,26,27,28);2-9H,10-14H2,1H3,(H3,20,22,23,24)
• InChIKey: TYNQDEHUQVPKHP-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 453.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 39
• Rotatable Bonds: 26
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1744.43
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine (CID 161022323) is 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine is CC(C)Oc1cc(Nc2nc(N)n(-c3ccnc(N4CCN(C)CC4)c3)n2)ccc1N1CCOCC1.CN1CCN(Cc2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.Nc1nc(Nc2ccc(N3CCOCC3)cc2Cl)nn1-c1cc(Nc2ccccc2)ncn1.Nc1nc(Nc2ccc(OCCO)cc2F)nn1-c1cc(Nc2ccccc2)ncn1.

What is the InChIKey of 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is TYNQDEHUQVPKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N9O2.C22H22ClN9O.C20H19FN8O2.C19H24N8/c1-18(2)36-22-16-19(4-5-21(22)32-12-14-35-15-13-32)28-25-29-24(26)34(30-25)20-6-7-27-23(17-20)33-10-8-31(3)9-11-33;23-17-12-16(31-8-10-33-11-9-31)6-7-18(17)28-22-29-21(24)32(30-22)20-13-19(25-14-26-20)27-15-4-2-1-3-5-15;21-15-10-14(31-9-8-30)6-7-16(15)26-20-27-19(22)29(28-20)18-11-17(23-12-24-18)25-13-4-2-1-3-5-13;1-25-10-12-26(13-11-25)14-15-5-7-16(8-6-15)22-19-23-18(20)27(24-19)17-4-2-3-9-21-17/h4-7,16-18H,8-15H2,1-3H3,(H3,26,28,29,30);1-7,12-14H,8-11H2,(H,25,26,27)(H3,24,28,29,30);1-7,10-12,30H,8-9H2,(H,23,24,25)(H3,22,26,27,28);2-9H,10-14H2,1H3,(H3,20,22,23,24).

What are the key properties of 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine?

2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1744.43 g/mol, XLogP of 10.35, 26 rotatable bonds, 11 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]-3-fluorophenoxy]ethanol;1-(6-anilinopyrimidin-4-yl)-3-N-(2-chloro-4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;3-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-N-(4-morpholin-4-yl-3-propan-2-yloxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 161022323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).