10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C36H39N11O3 — CID 167345461

About 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 167345461) has the molecular formula C36H39N11O3 and a molecular weight of 673.78 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

• Compound Name: 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
• PubChem CID: 167345461
• Molecular Formula: C36H39N11O3
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.32
• IUPAC Name: 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
• SMILES: C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2nc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3ncnc23)nc1
• InChI: InChI=1S/C36H39N11O3/c1-22-16-43(25-19-50-20-25)8-9-44(22)24-4-5-31(38-15-24)42-32-34-39-21-40-47(34)17-28(41-32)26-6-7-37-33(27(26)18-48)46-11-10-45-29(35(46)49)12-23-13-36(2,3)14-30(23)45/h4-7,10-12,15,17,21-22,25,48H,8-9,13-14,16,18-20H2,1-3H3,(H,38,41,42)/t22-/m0/s1
• InChIKey: UAPCGEJBJGQEBG-QFIPXVFZSA-N
• XLogP: 3.25
• TPSA: 143.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

The IUPAC name of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 167345461) is 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

The canonical SMILES for 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2nc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn3ncnc23)nc1.

What is the InChIKey of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

The InChIKey is UAPCGEJBJGQEBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H39N11O3/c1-22-16-43(25-19-50-20-25)8-9-44(22)24-4-5-31(38-15-24)42-32-34-39-21-40-47(34)17-28(41-32)26-6-7-37-33(27(26)18-48)46-11-10-45-29(35(46)49)12-23-13-36(2,3)14-30(23)45/h4-7,10-12,15,17,21-22,25,48H,8-9,13-14,16,18-20H2,1-3H3,(H,38,41,42)/t22-/m0/s1.

What are the key properties of 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?

10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 673.78 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(hydroxymethyl)-4-[8-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 167345461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).