tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C27H35N7O3 — CID 176685180

IUPACtert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cn(C)c2=O)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N7O3/c1-17-13-33(25(36)37-26(3,4)5)18(2)12-32(17)22-21-23(30-16-29-22)34(15-27(21)8-7-9-27)20-10-19(11-28)14-31(6)24(20)35/h10,14,16-18H,7-9,12-13,15H2,1-6H3/t17-,18+/m0/s1
InChIKeyADFQOZVXHISOKH-ZWKOTPCHSA-N
MW505.62 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 176685180) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID176685180
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Nametert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cn(C)c2=O)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N7O3/c1-17-13-33(25(36)37-26(3,4)5)18(2)12-32(17)22-21-23(30-16-29-22)34(15-27(21)8-7-9-27)20-10-19(11-28)14-31(6)24(20)35/h10,14,16-18H,7-9,12-13,15H2,1-6H3/t17-,18+/m0/s1
InChIKeyADFQOZVXHISOKH-ZWKOTPCHSA-N
XLogP3.45
TPSA107.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[7-(4-amino-1-methyl-2H-pyridin-2-yl)-3'-fluorospiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685116
(2E)-3-[4-[(2S,5R)-4-(2-cyano-3-fluoro-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-N-methylpenta-2,4-dienimidoyl cyanide
CID 176685216
tert-butyl (2R,5S)-4-[7-[2-(dimethylamino)-2-oxoethyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188555
tert-butyl (2R,5S)-4-[7-(5-cyano-2-oxo-1H-pyridin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685025
tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-3-oxopiperazine-1-carboxylate;ethene
CID 176685029
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(2-pyrrolidin-1-ylacetyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
CID 176685099
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(1-methyl-2-oxo-4-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
CID 176685163
tert-butyl (2R,5S)-4-[7-(3-cyanopropanoyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685174
tert-butyl (3R)-4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-3-methylpiperazine-1-carboxylate
CID 176685221
tert-butyl (2R,5S)-4-[7-(6-cyano-1,2-dihydropyridazin-4-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685241
tert-butyl 4-[7-[C-[(1E)-2-cyanobuta-1,3-dienyl]-N-methylcarbonimidoyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-4-yl]-2-methylpiperazine-1-carboxylate
CID 176685278
tert-butyl (2R,5S)-2,5-dimethyl-4-[7-(3-methyl-6-oxo-1,2-dihydropyrimidin-2-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazine-1-carboxylate
CID 176685299

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 176685180) is tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2C2(CCC2)CN3c2cc(C#N)cn(C)c2=O)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is ADFQOZVXHISOKH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-17-13-33(25(36)37-26(3,4)5)18(2)12-32(17)22-21-23(30-16-29-22)34(15-27(21)8-7-9-27)20-10-19(11-28)14-31(6)24(20)35/h10,14,16-18H,7-9,12-13,15H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-(5-cyano-1-methyl-2-oxo-3-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176685180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).