tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

C31H44ClN7O4Si — CID 166027150

About tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 166027150) has the molecular formula C31H44ClN7O4Si and a molecular weight of 642.28 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 166027150
• Molecular Formula: C31H44ClN7O4Si
• Molecular Weight: 642.28 g/mol
• Exact Mass: 641.29
• IUPAC Name: tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
• SMILES: C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(c(-c3ccc4nn(C)cc4c3Cl)cn2COCC[Si](C)(C)C)c(=O)n1C
• InChI: InChI=1S/C31H44ClN7O4Si/c1-20-16-37(30(41)43-31(2,3)4)12-13-39(20)29-33-27-25(28(40)36(29)6)22(18-38(27)19-42-14-15-44(7,8)9)21-10-11-24-23(26(21)32)17-35(5)34-24/h10-11,17-18,20H,12-16,19H2,1-9H3/t20-/m0/s1
• InChIKey: IHXLEJDLRGOTTD-FQEVSTJZSA-N
• XLogP: 5.70
• TPSA: 99.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.28
LogP ≤ 5	5.70
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 tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate (CID 166027150) is tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(c(-c3ccc4nn(C)cc4c3Cl)cn2COCC[Si](C)(C)C)c(=O)n1C.

What is the InChIKey of tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is IHXLEJDLRGOTTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H44ClN7O4Si/c1-20-16-37(30(41)43-31(2,3)4)12-13-39(20)29-33-27-25(28(40)36(29)6)22(18-38(27)19-42-14-15-44(7,8)9)21-10-11-24-23(26(21)32)17-35(5)34-24/h10-11,17-18,20H,12-16,19H2,1-9H3/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 642.28 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 166027150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).