[1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine

C₉₁H₁₁₀F₃N₃₈O₁₀+ — CID 159788011

About [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine

[1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine (PubChem CID 159788011) has the molecular formula C₉₁H₁₁₀F₃N₃₈O₁₀+ and a molecular weight of 1953.13 g/mol. Its IUPAC name is [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine.

Molecular Properties

• Compound Name: [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine
• PubChem CID: 159788011
• Molecular Formula: C₉₁H₁₁₀F₃N₃₈O₁₀+
• Molecular Weight: 1953.13 g/mol
• Exact Mass: 1951.92
• IUPAC Name: [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine
• SMILES: CN1CCN(c2cc(-n3nc(N)nc3Nc3ccc4c(c3)OCO4)ccn2)CC1.COc1ccc(Nc2nc(N)n(-c3cc(NC4(CO)CCCC4)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(N[C@@H](CO)CC(C)C)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(N[C@H](CO)CC(C)C)ncn3)n2)c(F)c1.Nc1nc(Nc2cccc3c2OCCO3)[nH][n+]1-c1ccccn1
• InChI: InChI=1S/C19H23FN8O2.2C19H25FN8O2.C19H22N8O2.C15H14N6O2/c1-30-12-4-5-14(13(20)8-12)24-18-25-17(21)28(27-18)16-9-15(22-11-23-16)26-19(10-29)6-2-3-7-19;2*1-11(2)6-12(9-29)24-16-8-17(23-10-22-16)28-18(21)26-19(27-28)25-15-5-4-13(30-3)7-14(15)20;1-25-6-8-26(9-7-25)17-11-14(4-5-21-17)27-19(23-18(20)24-27)22-13-2-3-15-16(10-13)29-12-28-15;16-14-19-15(20-21(14)12-6-1-2-7-17-12)18-10-4-3-5-11-13(10)23-9-8-22-11/h4-5,8-9,11,29H,2-3,6-7,10H2,1H3,(H,22,23,26)(H3,21,24,25,27);2*4-5,7-8,10-12,29H,6,9H2,1-3H3,(H,22,23,24)(H3,21,25,26,27);2-5,10-11H,6-9,12H2,1H3,(H3,20,22,23,24);1-7H,8-9H2,(H3,16,18,19,20)/p+1/t;2*12-;;/m.10../s1
• InChIKey: KINYQEVJJKBEGS-DWGIATAPSA-O
• XLogP: 9.59
• TPSA: 616.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 46
• Rotatable Bonds: 32
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1953.13
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine?

The IUPAC name of [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine (CID 159788011) is [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine.

What is the SMILES notation for [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine?

The canonical SMILES for [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine is CN1CCN(c2cc(-n3nc(N)nc3Nc3ccc4c(c3)OCO4)ccn2)CC1.COc1ccc(Nc2nc(N)n(-c3cc(NC4(CO)CCCC4)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(N[C@@H](CO)CC(C)C)ncn3)n2)c(F)c1.COc1ccc(Nc2nc(N)n(-c3cc(N[C@H](CO)CC(C)C)ncn3)n2)c(F)c1.Nc1nc(Nc2cccc3c2OCCO3)[nH][n+]1-c1ccccn1.

What is the InChIKey of [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine?

The InChIKey is KINYQEVJJKBEGS-DWGIATAPSA-O. The full InChI is InChI=1S/C19H23FN8O2.2C19H25FN8O2.C19H22N8O2.C15H14N6O2/c1-30-12-4-5-14(13(20)8-12)24-18-25-17(21)28(27-18)16-9-15(22-11-23-16)26-19(10-29)6-2-3-7-19;2*1-11(2)6-12(9-29)24-16-8-17(23-10-22-16)28-18(21)26-19(27-28)25-15-5-4-13(30-3)7-14(15)20;1-25-6-8-26(9-7-25)17-11-14(4-5-21-17)27-19(23-18(20)24-27)22-13-2-3-15-16(10-13)29-12-28-15;16-14-19-15(20-21(14)12-6-1-2-7-17-12)18-10-4-3-5-11-13(10)23-9-8-22-11/h4-5,8-9,11,29H,2-3,6-7,10H2,1H3,(H,22,23,26)(H3,21,24,25,27);2*4-5,7-8,10-12,29H,6,9H2,1-3H3,(H,22,23,24)(H3,21,25,26,27);2-5,10-11H,6-9,12H2,1H3,(H3,20,22,23,24);1-7H,8-9H2,(H3,16,18,19,20)/p+1/t;2*12-;;/m.10../s1.

What are the key properties of [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine?

[1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine has a molecular weight of 1953.13 g/mol, XLogP of 9.59, 32 rotatable bonds, 17 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]cyclopentyl]methanol;(2R)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;(2S)-2-[[6-[5-amino-3-(2-fluoro-4-methoxyanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]amino]-4-methylpentan-1-ol;5-N-(1,3-benzodioxol-5-yl)-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-triazole-3,5-diamine;5-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-pyridin-2-yl-1H-1,2,4-triazol-2-ium-3,5-diamine is sourced from PubChem (CID 159788011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159788011 — identifiers, structure, computed properties (public domain)

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