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

C26H33N7O2 — CID 178052604

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

tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 178052604) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 178052604
• Molecular Formula: C26H33N7O2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.27
• IUPAC Name: tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate
• SMILES: C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)C[C@@H]1N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33N7O2/c1-17-13-32(14-19(17)31(5)24(34)35-25(2,3)4)22-21-23(30-16-29-22)33(15-26(21)8-6-9-26)20-11-18(12-27)7-10-28-20/h7,10-11,16-17,19H,6,8-9,13-15H2,1-5H3/t17-,19+/m1/s1
• InChIKey: KCHJBGLZTKRVNE-MJGOQNOKSA-N
• XLogP: 4.01
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate (CID 178052604) is tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate.

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

The canonical SMILES for tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)ccn2)C[C@@H]1N(C)C(=O)OC(C)(C)C.

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

The InChIKey is KCHJBGLZTKRVNE-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-17-13-32(14-19(17)31(5)24(34)35-25(2,3)4)22-21-23(30-16-29-22)33(15-26(21)8-6-9-26)20-11-18(12-27)7-10-28-20/h7,10-11,16-17,19H,6,8-9,13-15H2,1-5H3/t17-,19+/m1/s1.

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

tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 475.60 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,4R)-1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-4-methylpyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 178052604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).