1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone

C31H40N9O- — CID 163923541

About 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 163923541) has the molecular formula C31H40N9O- and a molecular weight of 554.72 g/mol. Its IUPAC name is 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
• PubChem CID: 163923541
• Molecular Formula: C31H40N9O-
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.34
• IUPAC Name: 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
• SMILES: CC(=O)N1CCCN(Cc2ccc(-c3cnc(N4CC[C@@H](CC5=C(C)n6nc(C)nc6[N-]C5C)C4)cn3)cc2)CC1
• InChI: InChI=1S/C31H40N9O/c1-21-28(22(2)40-31(34-21)35-23(3)36-40)16-26-10-13-39(20-26)30-18-32-29(17-33-30)27-8-6-25(7-9-27)19-37-11-5-12-38(15-14-37)24(4)41/h6-9,17-18,21,26H,5,10-16,19-20H2,1-4H3/q-1/t21?,26-/m0/s1
• InChIKey: RCMIRGIJMBGQGZ-UQTORGHUSA-N
• XLogP: 4.65
• TPSA: 97.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

The IUPAC name of 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 163923541) is 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

The canonical SMILES for 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2ccc(-c3cnc(N4CC[C@@H](CC5=C(C)n6nc(C)nc6[N-]C5C)C4)cn3)cc2)CC1.

What is the InChIKey of 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

The InChIKey is RCMIRGIJMBGQGZ-UQTORGHUSA-N. The full InChI is InChI=1S/C31H40N9O/c1-21-28(22(2)40-31(34-21)35-23(3)36-40)16-26-10-13-39(20-26)30-18-32-29(17-33-30)27-8-6-25(7-9-27)19-37-11-5-12-38(15-14-37)24(4)41/h6-9,17-18,21,26H,5,10-16,19-20H2,1-4H3/q-1/t21?,26-/m0/s1.

What are the key properties of 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone?

1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 554.72 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[5-[(3R)-3-[(2,5,7-trimethyl-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-id-6-yl)methyl]pyrrolidin-1-yl]pyrazin-2-yl]phenyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 163923541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).