1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile

C27H37N7O2 — CID 176685259

IUPAC1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC(=O)N1CCC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(C#N)CCC3)C[C@@H]2C)C1
InChIInChI=1S/C27H37N7O2/c1-18-13-33(25(36)26(15-28)7-4-8-26)19(2)12-32(18)23-22-24(30-17-29-23)34(16-27(22)9-5-10-27)21-6-11-31(14-21)20(3)35/h17-19,21H,4-14,16H2,1-3H3/t18-,19+,21?/m0/s1
InChIKeyJARAGQYTEHXWLY-KTVLMBSMSA-N
MW491.64 g/mol
LogP2.46
Rot. Bonds3

About 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile

1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 176685259) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
PubChem CID176685259
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCC(=O)N1CCC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(C#N)CCC3)C[C@@H]2C)C1
InChIInChI=1S/C27H37N7O2/c1-18-13-33(25(36)26(15-28)7-4-8-26)19(2)12-32(18)23-22-24(30-17-29-23)34(16-27(22)9-5-10-27)21-6-11-31(14-21)20(3)35/h17-19,21H,4-14,16H2,1-3H3/t18-,19+,21?/m0/s1
InChIKeyJARAGQYTEHXWLY-KTVLMBSMSA-N
XLogP2.46
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile with MolForge

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Related Compounds

2-[4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-5-fluoropyridine-4-carbonitrile
CID 176685040
4-[(2S,5R)-4-(1-cyanocyclobutanecarbonyl)-2,5-dimethylpiperazin-1-yl]-7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,3'-cyclobutane]-1'-carbonitrile
CID 176685112
2-[4-[(2S,5R)-4-[1-(azetidin-1-yl)cyclobutanecarbonyl]-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685171
tert-butyl (2R,5S)-4-[7-[1-(cyanomethyl)cyclopropanecarbonyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685168
6-[4-[(2S,5R)-4-(2-cyclopropyl-2,2-difluoroacetyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyrimidine-4-carbonitrile
CID 176685215
2-[4-[(5S)-4-(2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685038
2-[4-[(2S,5R)-2,5-dimethyl-4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685280
6-[4-[(2S,5R)-2,5-dimethyl-4-[(2S)-2-(triazol-2-yl)cyclobutanecarbonyl]piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridazine-4-carbonitrile
CID 176685135
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbonitrile
CID 79078849
2-[4-[(2R,5S)-4-(3,3-difluoro-2,2-dimethylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 176685177
2-[4-[(2S,5R)-2,5-dimethyl-4-(4-methylmorpholine-3-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]pyridine-4-carbonitrile
CID 178052923
(E)-2-[(E)-2-[4-[(2S,5R)-2,5-dimethyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylideneamino)ethenyl]but-2-enenitrile
CID 178052831

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile (CID 176685259) is 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile is CC(=O)N1CCC(N2CC3(CCC3)c3c2ncnc3N2C[C@@H](C)N(C(=O)C3(C#N)CCC3)C[C@@H]2C)C1.
What is the InChIKey of 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is JARAGQYTEHXWLY-KTVLMBSMSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-18-13-33(25(36)26(15-28)7-4-8-26)19(2)12-32(18)23-22-24(30-17-29-23)34(16-27(22)9-5-10-27)21-6-11-31(14-21)20(3)35/h17-19,21H,4-14,16H2,1-3H3/t18-,19+,21?/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 491.64 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[7-(1-acetylpyrrolidin-3-yl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 176685259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).