4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H31ClN8O2Si — CID 123503359

About 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 123503359) has the molecular formula C26H31ClN8O2Si and a molecular weight of 551.13 g/mol. Its IUPAC name is 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 123503359
• Molecular Formula: C26H31ClN8O2Si
• Molecular Weight: 551.13 g/mol
• Exact Mass: 550.20
• IUPAC Name: 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: C[Si](C)(C)CCOCn1cc(C#N)c2c(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3CC3CC3)ncnc21
• InChI: InChI=1S/C26H31ClN8O2Si/c1-38(2,3)11-10-37-16-32-14-18(12-28)21-24(32)29-15-30-25(21)33-8-7-20(33)23-31-35-9-6-19(27)22(35)26(36)34(23)13-17-4-5-17/h6,9,14-15,17,20H,4-5,7-8,10-11,13,16H2,1-3H3/t20-/m0/s1
• InChIKey: DDLSLMQGYYFZDT-FQEVSTJZSA-N
• XLogP: 4.44
• TPSA: 106.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.13
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 123503359) is 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)c2c(N3CC[C@H]3c3nn4ccc(Cl)c4c(=O)n3CC3CC3)ncnc21.

What is the InChIKey of 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is DDLSLMQGYYFZDT-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31ClN8O2Si/c1-38(2,3)11-10-37-16-32-14-18(12-28)21-24(32)29-15-30-25(21)33-8-7-20(33)23-31-35-9-6-19(27)22(35)26(36)34(23)13-17-4-5-17/h6,9,14-15,17,20H,4-5,7-8,10-11,13,16H2,1-3H3/t20-/m0/s1.

What are the key properties of 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 551.13 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123503359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).