6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

C75H90BClN20O8 — CID 158841685

About 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (PubChem CID 158841685) has the molecular formula C75H90BClN20O8 and a molecular weight of 1445.94 g/mol. Its IUPAC name is 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

• Compound Name: 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
• PubChem CID: 158841685
• Molecular Formula: C75H90BClN20O8
• Molecular Weight: 1445.94 g/mol
• Exact Mass: 1444.70
• IUPAC Name: 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
• SMILES: C.C.CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c3ncnn3c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.CCc1c(B(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.Clc1cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c2ncnn2c1
• InChI: InChI=1S/C37H40N10O4.C18H22BN3O3.C18H20ClN7O.2CH4/c1-24(48)51-22-30-29(8-9-38-35(30)46-15-14-45-32-5-3-2-4-25(32)17-33(45)37(46)49)26-16-31(36-40-23-41-47(36)19-26)42-34-7-6-27(18-39-34)43-10-12-44(13-11-43)28-20-50-21-28;1-2-13-14(19(24)25)7-8-20-17(13)22-10-9-21-15-6-4-3-5-12(15)11-16(21)18(22)23;19-13-7-16(18-21-12-22-26(18)9-13)23-17-2-1-14(8-20-17)24-3-5-25(6-4-24)15-10-27-11-15;;/h6-9,16-19,23,28H,2-5,10-15,20-22H2,1H3,(H,39,42);7-8,11,24-25H,2-6,9-10H2,1H3;1-2,7-9,12,15H,3-6,10-11H2,(H,20,23);2*1H4
• InChIKey: IYIAJGMHNOWXBY-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 284.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.94
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?

The IUPAC name of 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (CID 158841685) is 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.

What is the SMILES notation for 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?

The canonical SMILES for 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is C.C.CC(=O)OCc1c(-c2cc(Nc3ccc(N4CCN(C5COC5)CC4)cn3)c3ncnn3c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.CCc1c(B(O)O)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.Clc1cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c2ncnn2c1.

What is the InChIKey of 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?

The InChIKey is IYIAJGMHNOWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N10O4.C18H22BN3O3.C18H20ClN7O.2CH4/c1-24(48)51-22-30-29(8-9-38-35(30)46-15-14-45-32-5-3-2-4-25(32)17-33(45)37(46)49)26-16-31(36-40-23-41-47(36)19-26)42-34-7-6-27(18-39-34)43-10-12-44(13-11-43)28-20-50-21-28;1-2-13-14(19(24)25)7-8-20-17(13)22-10-9-21-15-6-4-3-5-12(15)11-16(21)18(22)23;19-13-7-16(18-21-12-22-26(18)9-13)23-17-2-1-14(8-20-17)24-3-5-25(6-4-24)15-10-27-11-15;;/h6-9,16-19,23,28H,2-5,10-15,20-22H2,1H3,(H,39,42);7-8,11,24-25H,2-6,9-10H2,1H3;1-2,7-9,12,15H,3-6,10-11H2,(H,20,23);2*1H4.

What are the key properties of 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?

6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate has a molecular weight of 1445.94 g/mol, XLogP of 7.83, 15 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-8-amine;[3-ethyl-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid;methane;[4-[8-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 158841685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).