3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile

C27H33N9O — CID 178052734

IUPAC3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile
SMILESC=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4(C#N)CN(C)C4)C(C)C3)ncnc21
InChIInChI=1S/C27H33N9O/c1-5-20(12-28)11-21(30-3)36-17-26(7-6-8-26)22-23(31-18-32-24(22)36)34-9-10-35(19(2)13-34)25(37)27(14-29)15-33(4)16-27/h5,11,18-19H,3,6-10,13,15-17H2,1-2,4H3/b20-5+,21-11+
InChIKeyCXJFARANVHBSRW-QYKVYASQSA-N
MW499.62 g/mol
LogP2.22
Rot. Bonds5

About 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile

3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile (PubChem CID 178052734) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile.

Molecular Properties

Compound Name3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile
PubChem CID178052734
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile
SMILESC=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4(C#N)CN(C)C4)C(C)C3)ncnc21
InChIInChI=1S/C27H33N9O/c1-5-20(12-28)11-21(30-3)36-17-26(7-6-8-26)22-23(31-18-32-24(22)36)34-9-10-35(19(2)13-34)25(37)27(14-29)15-33(4)16-27/h5,11,18-19H,3,6-10,13,15-17H2,1-2,4H3/b20-5+,21-11+
InChIKeyCXJFARANVHBSRW-QYKVYASQSA-N
XLogP2.22
TPSA115.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2R,5S)-2,5-dimethyl-4-[7-[1-methyl-4-(methylamino)-2H-pyridin-2-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]piperazin-1-yl]-(1-fluorocyclopropyl)methanone
CID 176685072
3-[4-[7-[(1E,3E)-1,4-diamino-3-cyanobuta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazin-1-yl]-2-(fluoromethyl)-2-methyl-3-oxopropanenitrile
CID 176685075
(E)-2-ethenyl-4-[4-[(2S,5R)-4-(3-fluoro-2-methoxy-2-methylpropanoyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 176685198
(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
(E)-2-ethenyl-4-[4-[4-[1-(fluoromethyl)cyclopropanecarbonyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-methyliminobut-2-enenitrile
CID 176685233
(2Z)-2,5-diamino-4-[4-[(3R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]hexa-2,4-dienenitrile
CID 176685156
5-[4-[(3R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1,2-dihydropyridazine-3-carbonitrile
CID 176685194
3-[4-Methyl-3-[methyl-(2-methyl-6,8,10-triazatricyclo[5.4.0.02,5]undeca-1(7),3,8,10-tetraen-11-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 91424532
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
(2Z,4E)-2,5-diamino-4-[4-[(3R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]hexa-2,4-dienenitrile;ethane;ethene
CID 176685155
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
5-[4-[(3R)-4-[2-cyano-3-fluoro-2-(fluoromethyl)propanoyl]-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-1,2-dihydropyridazine-3-carbonitrile;ethane
CID 176685193

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile?
The IUPAC name of 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile (CID 178052734) is 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile.
What is the SMILES notation for 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile?
The canonical SMILES for 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile is C=N/C(=C\C(C#N)=C/C)N1CC2(CCC2)c2c(N3CCN(C(=O)C4(C#N)CN(C)C4)C(C)C3)ncnc21.
What is the InChIKey of 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile?
The InChIKey is CXJFARANVHBSRW-QYKVYASQSA-N. The full InChI is InChI=1S/C27H33N9O/c1-5-20(12-28)11-21(30-3)36-17-26(7-6-8-26)22-23(31-18-32-24(22)36)34-9-10-35(19(2)13-34)25(37)27(14-29)15-33(4)16-27/h5,11,18-19H,3,6-10,13,15-17H2,1-2,4H3/b20-5+,21-11+.
What are the key properties of 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile?
3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile has a molecular weight of 499.62 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[(1E,3E)-3-cyano-1-(methylideneamino)penta-1,3-dienyl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2-methylpiperazine-1-carbonyl]-1-methylazetidine-3-carbonitrile is sourced from PubChem (CID 178052734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).