tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate

C27H35N7O3 — CID 178052667

About tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate (PubChem CID 178052667) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate
• PubChem CID: 178052667
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate
• SMILES: COCCN(C(=O)OC(C)(C)C)C1CCN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)C1
• InChI: InChI=1S/C27H35N7O3/c1-26(2,3)37-25(35)33(12-13-36-4)20-7-11-32(16-20)23-22-24(31-18-30-23)34(17-27(22)8-5-9-27)21-14-19(15-28)6-10-29-21/h6,10,14,18,20H,5,7-9,11-13,16-17H2,1-4H3
• InChIKey: MAYDGAYBSPRSTB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate?

The IUPAC name of tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate (CID 178052667) is tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate.

What is the SMILES notation for tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate?

The canonical SMILES for tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate is COCCN(C(=O)OC(C)(C)C)C1CCN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)C1.

What is the InChIKey of tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate?

The InChIKey is MAYDGAYBSPRSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-26(2,3)37-25(35)33(12-13-36-4)20-7-11-32(16-20)23-22-24(31-18-30-23)34(17-27(22)8-5-9-27)21-14-19(15-28)6-10-29-21/h6,10,14,18,20H,5,7-9,11-13,16-17H2,1-4H3.

What are the key properties of tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate?

tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate has a molecular weight of 505.62 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 178052667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).