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

C38H53N5O7Si — CID 141291390

IUPACtert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(-c3cc(C4(C)OC=CO4)ccc3OCC3CC3)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C38H53N5O7Si/c1-25-31(35(44)41-28-13-15-42(16-14-28)36(45)50-37(2,3)4)33-34(43(25)24-46-19-20-51(6,7)8)32(39-23-40-33)29-21-27(38(5)48-17-18-49-38)11-12-30(29)47-22-26-9-10-26/h11-12,17-18,21,23,26,28H,9-10,13-16,19-20,22,24H2,1-8H3,(H,41,44)
InChIKeyUMQNLCXCMZJAGV-UHFFFAOYSA-N
MW719.96 g/mol
LogP7.33
Rot. Bonds12

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

tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 141291390) has the molecular formula C38H53N5O7Si and a molecular weight of 719.96 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
PubChem CID141291390
Molecular FormulaC38H53N5O7Si
Molecular Weight719.96 g/mol
Exact Mass719.37
IUPAC Nametert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate
SMILESCc1c(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c2ncnc(-c3cc(C4(C)OC=CO4)ccc3OCC3CC3)c2n1COCC[Si](C)(C)C
InChIInChI=1S/C38H53N5O7Si/c1-25-31(35(44)41-28-13-15-42(16-14-28)36(45)50-37(2,3)4)33-34(43(25)24-46-19-20-51(6,7)8)32(39-23-40-33)29-21-27(38(5)48-17-18-49-38)11-12-30(29)47-22-26-9-10-26/h11-12,17-18,21,23,26,28H,9-10,13-16,19-20,22,24H2,1-8H3,(H,41,44)
InChIKeyUMQNLCXCMZJAGV-UHFFFAOYSA-N
XLogP7.33
TPSA126.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.96
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate (CID 141291390) is tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-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-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-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(-c3cc(C4(C)OC=CO4)ccc3OCC3CC3)c2n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is UMQNLCXCMZJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O7Si/c1-25-31(35(44)41-28-13-15-42(16-14-28)36(45)50-37(2,3)4)33-34(43(25)24-46-19-20-51(6,7)8)32(39-23-40-33)29-21-27(38(5)48-17-18-49-38)11-12-30(29)47-22-26-9-10-26/h11-12,17-18,21,23,26,28H,9-10,13-16,19-20,22,24H2,1-8H3,(H,41,44).
What are the key properties of tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 719.96 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-(cyclopropylmethoxy)-5-(2-methyl-1,3-dioxol-2-yl)phenyl]-6-methyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-d]pyrimidine-7-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 141291390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).