7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

C46H58FN19O5 — CID 167711353

About 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine

7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (PubChem CID 167711353) has the molecular formula C46H58FN19O5 and a molecular weight of 983.14 g/mol. Its IUPAC name is 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

Molecular Properties

• Compound Name: 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
• PubChem CID: 167711353
• Molecular Formula: C46H58FN19O5
• Molecular Weight: 983.14 g/mol
• Exact Mass: 982.53
• IUPAC Name: 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine
• SMILES: CCCOc1ccc(N2CCN(CCNc3cc4nc(-c5ncco5)nn4c(N)n3)CC2)cc1.[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])Oc1cnc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1
• InChI: InChI=1S/C23H29FN10O3.C23H29N9O2/c1-31(18-14-19-28-20(22-26-3-10-37-22)30-34(19)23(25)29-18)4-5-32-6-8-33(9-7-32)21-17(24)13-16(15-27-21)36-12-11-35-2;1-2-14-33-18-5-3-17(4-6-18)31-12-10-30(11-13-31)9-7-25-19-16-20-28-21(22-26-8-15-34-22)29-32(20)23(24)27-19/h3,10,13-15H,4-9,11-12H2,1-2H3,(H2,25,29);3-6,8,15-16,25H,2,7,9-14H2,1H3,(H2,24,27)/i2D3,11D2,12D2
• InChIKey: ZWRQBEHTRCRMMC-PDYZBQBXSA-N
• XLogP: 3.56
• TPSA: 259.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.14
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The IUPAC name of 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine (CID 167711353) is 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine.

What is the SMILES notation for 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The canonical SMILES for 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is CCCOc1ccc(N2CCN(CCNc3cc4nc(-c5ncco5)nn4c(N)n3)CC2)cc1.[2H]C([2H])([2H])OC([2H])([2H])C([2H])([2H])Oc1cnc(N2CCN(CCN(C)c3cc4nc(-c5ncco5)nn4c(N)n3)CC2)c(F)c1.

What is the InChIKey of 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

The InChIKey is ZWRQBEHTRCRMMC-PDYZBQBXSA-N. The full InChI is InChI=1S/C23H29FN10O3.C23H29N9O2/c1-31(18-14-19-28-20(22-26-3-10-37-22)30-34(19)23(25)29-18)4-5-32-6-8-33(9-7-32)21-17(24)13-16(15-27-21)36-12-11-35-2;1-2-14-33-18-5-3-17(4-6-18)31-12-10-30(11-13-31)9-7-25-19-16-20-28-21(22-26-8-15-34-22)29-32(20)23(24)27-19/h3,10,13-15H,4-9,11-12H2,1-2H3,(H2,25,29);3-6,8,15-16,25H,2,7,9-14H2,1H3,(H2,24,27)/i2D3,11D2,12D2;.

What are the key properties of 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine?

7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine has a molecular weight of 983.14 g/mol, XLogP of 3.56, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[2-[4-[3-fluoro-5-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]-2-pyridinyl]piperazin-1-yl]ethyl]-7-N-methyl-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine;2-(1,3-oxazol-2-yl)-7-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 167711353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).