(2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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

C72H85FN30O6 — CID 158938138

About (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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

(2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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 (PubChem CID 158938138) has the molecular formula C72H85FN30O6 and a molecular weight of 1485.67 g/mol. Its IUPAC name is (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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.

Molecular Properties

• Compound Name: (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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
• PubChem CID: 158938138
• Molecular Formula: C72H85FN30O6
• Molecular Weight: 1485.67 g/mol
• Exact Mass: 1484.73
• IUPAC Name: (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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
• SMILES: CN1CCN(Cc2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.CN1CCN(c2cc(-n3nc(N)nc3Nc3ccc4c(c3)OCO4)ccn2)CC1.COc1ccc(Nc2nc(N)n(-c3cc(N[C@@H](CO)CC(C)C)ncn3)n2)c(F)c1.Nc1nc(Nc2cccc3c2OCCO3)nn1-c1ccccn1
• InChI: InChI=1S/C19H25FN8O2.C19H22N8O2.C19H24N8.C15H14N6O2/c1-11(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;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;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/h4-5,7-8,10-12,29H,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);2-9H,10-14H2,1H3,(H3,20,22,23,24);1-7H,8-9H2,(H3,16,18,19,20)/t12-;;;/m1.../s1
• InChIKey: JJXGMWALFMAVEJ-CSIATVMVSA-N
• XLogP: 7.31
• TPSA: 430.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1485.67
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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?

The IUPAC name of (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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 (CID 158938138) is (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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.

What is the SMILES notation for (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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?

The canonical SMILES for (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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 is CN1CCN(Cc2ccc(Nc3nc(N)n(-c4ccccn4)n3)cc2)CC1.CN1CCN(c2cc(-n3nc(N)nc3Nc3ccc4c(c3)OCO4)ccn2)CC1.COc1ccc(Nc2nc(N)n(-c3cc(N[C@@H](CO)CC(C)C)ncn3)n2)c(F)c1.Nc1nc(Nc2cccc3c2OCCO3)nn1-c1ccccn1.

What is the InChIKey of (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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?

The InChIKey is JJXGMWALFMAVEJ-CSIATVMVSA-N. The full InChI is InChI=1S/C19H25FN8O2.C19H22N8O2.C19H24N8.C15H14N6O2/c1-11(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;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;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/h4-5,7-8,10-12,29H,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);2-9H,10-14H2,1H3,(H3,20,22,23,24);1-7H,8-9H2,(H3,16,18,19,20)/t12-;;;/m1.../s1.

What are the key properties of (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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?

(2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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 has a molecular weight of 1485.67 g/mol, XLogP of 7.31, 21 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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;3-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-pyridin-2-yl-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 is sourced from PubChem (CID 158938138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).