(2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine

C29H32N10O — CID 118032959

About (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine

(2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine (PubChem CID 118032959) has the molecular formula C29H32N10O and a molecular weight of 536.64 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine.

Molecular Properties

• Compound Name: (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
• PubChem CID: 118032959
• Molecular Formula: C29H32N10O
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.28
• IUPAC Name: (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine
• SMILES: c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cnn(C[C@@H]7CNCCO7)c6)cc45)CC3)nc2)cc1
• InChI: InChI=1S/C29H32N10O/c1-2-4-22(5-3-1)12-23-14-31-29(32-15-23)37-9-7-36(8-10-37)28-27-13-24(19-39(27)35-21-33-28)25-16-34-38(18-25)20-26-17-30-6-11-40-26/h1-5,13-16,18-19,21,26,30H,6-12,17,20H2/t26-/m0/s1
• InChIKey: YGRSFXNRQXNQNW-SANMLTNESA-N
• XLogP: 2.29
• TPSA: 101.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?

The IUPAC name of (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine (CID 118032959) is (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine.

What is the SMILES notation for (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?

The canonical SMILES for (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine is c1ccc(Cc2cnc(N3CCN(c4ncnn5cc(-c6cnn(C[C@@H]7CNCCO7)c6)cc45)CC3)nc2)cc1.

What is the InChIKey of (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?

The InChIKey is YGRSFXNRQXNQNW-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N10O/c1-2-4-22(5-3-1)12-23-14-31-29(32-15-23)37-9-7-36(8-10-37)28-27-13-24(19-39(27)35-21-33-28)25-16-34-38(18-25)20-26-17-30-6-11-40-26/h1-5,13-16,18-19,21,26,30H,6-12,17,20H2/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine?

(2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine has a molecular weight of 536.64 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]morpholine is sourced from PubChem (CID 118032959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).