tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

C35H49N5O7Si — CID 67955392

About tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 67955392) has the molecular formula C35H49N5O7Si and a molecular weight of 679.89 g/mol. Its IUPAC name is tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 67955392
• Molecular Formula: C35H49N5O7Si
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.34
• IUPAC Name: tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
• SMILES: Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(-c3c(OCC4CC4)ccc4c3OCO4)c2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C35H49N5O7Si/c1-22-27(33(41)38-24-12-14-39(15-13-24)34(42)47-35(2,3)4)29-31(40(22)20-43-16-17-48(5,6)7)30(37-19-36-29)28-25(44-18-23-8-9-23)10-11-26-32(28)46-21-45-26/h10-11,19,23-24H,8-9,12-18,20-21H2,1-7H3,(H,38,41)
• InChIKey: XDKVYMNDARMXQZ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 126.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
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 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 67955392) is tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is Cc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(-c3c(OCC4CC4)ccc4c3OCO4)c2n1COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is XDKVYMNDARMXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O7Si/c1-22-27(33(41)38-24-12-14-39(15-13-24)34(42)47-35(2,3)4)29-31(40(22)20-43-16-17-48(5,6)7)30(37-19-36-29)28-25(44-18-23-8-9-23)10-11-26-32(28)46-21-45-26/h10-11,19,23-24H,8-9,12-18,20-21H2,1-7H3,(H,38,41).

What are the key properties of tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 679.89 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[5-(cyclopropylmethoxy)-1,3-benzodioxol-4-yl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67955392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).