(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

C₈₃H₁₀₃F₃N₃₈O₄ — CID 159813717

About (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine

(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 159813717) has the molecular formula C₈₃H₁₀₃F₃N₃₈O₄ and a molecular weight of 1753.99 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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 159813717
• Molecular Formula: C₈₃H₁₀₃F₃N₃₈O₄
• Molecular Weight: 1753.99 g/mol
• Exact Mass: 1752.90
• IUPAC Name: (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CN(C)CCNc1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2)ncn1.CN(C)CCNc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.Nc1nc(Nc2ccc(F)cc2F)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1
• InChI: InChI=1S/C24H26FN9O2.2C20H28N10O.C19H21F2N9/c25-18-12-17(33-8-10-36-11-9-33)6-7-19(18)30-24-31-23(26)34(32-24)22-13-21(27-15-28-22)29-20(14-35)16-4-2-1-3-5-16;1-28(2)8-7-22-17-13-18(24-14-23-17)30-19(21)26-20(27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;1-28(2)8-7-22-17-13-18(24-14-23-17)30-20(26-19(21)27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;20-12-1-4-15(14(21)9-12)25-19-26-18(22)30(27-19)17-10-16(23-11-24-17)29-7-5-28(6-8-29)13-2-3-13/h1-7,12-13,15,20,35H,8-11,14H2,(H,27,28,29)(H3,26,30,31,32);2*3-6,13-14H,7-12H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);1,4,9-11,13H,2-3,5-8H2,(H3,22,25,26,27)/t20-;;;/m1.../s1
• InChIKey: NLIVCBGNWVWMGX-BOPOOPDGSA-N
• XLogP: 6.84
• TPSA: 484.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 42
• Rotatable Bonds: 29
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1753.99
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	12
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 (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 159813717) is (2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine.

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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is CN(C)CCNc1cc(-n2nc(N)nc2Nc2ccc(N3CCOCC3)cc2)ncn1.CN(C)CCNc1cc(-n2nc(Nc3ccc(N4CCOCC4)cc3)nc2N)ncn1.Nc1nc(Nc2ccc(F)cc2F)nn1-c1cc(N2CCN(C3CC3)CC2)ncn1.Nc1nc(Nc2ccc(N3CCOCC3)cc2F)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1.

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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is NLIVCBGNWVWMGX-BOPOOPDGSA-N. The full InChI is InChI=1S/C24H26FN9O2.2C20H28N10O.C19H21F2N9/c25-18-12-17(33-8-10-36-11-9-33)6-7-19(18)30-24-31-23(26)34(32-24)22-13-21(27-15-28-22)29-20(14-35)16-4-2-1-3-5-16;1-28(2)8-7-22-17-13-18(24-14-23-17)30-19(21)26-20(27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;1-28(2)8-7-22-17-13-18(24-14-23-17)30-20(26-19(21)27-30)25-15-3-5-16(6-4-15)29-9-11-31-12-10-29;20-12-1-4-15(14(21)9-12)25-19-26-18(22)30(27-19)17-10-16(23-11-24-17)29-7-5-28(6-8-29)13-2-3-13/h1-7,12-13,15,20,35H,8-11,14H2,(H,27,28,29)(H3,26,30,31,32);2*3-6,13-14H,7-12H2,1-2H3,(H,22,23,24)(H3,21,25,26,27);1,4,9-11,13H,2-3,5-8H2,(H3,22,25,26,27)/t20-;;;/m1.../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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine?

(2S)-2-[[6-[5-amino-3-(2-fluoro-4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1753.99 g/mol, XLogP of 6.84, 29 rotatable bonds, 12 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]-2-phenylethanol;1-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-3-N-(2,4-difluorophenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine;1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-5-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 159813717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159813717 — identifiers, structure, computed properties (public domain)

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