1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile

C25H31N9O — CID 176685264

IUPAC1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
SMILES[H]/N=C/C(C#N)=C\C(=N/[H])N1CC(C)(C)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CCC2)C[C@@H]1C
InChIInChI=1S/C25H31N9O/c1-16-12-33(23(35)25(13-28)6-5-7-25)17(2)11-32(16)21-20-22(31-15-30-21)34(14-24(20,3)4)19(29)8-18(9-26)10-27/h8-9,15-17,26,29H,5-7,11-12,14H2,1-4H3/b18-8+,26-9+,29-19+/t16-,17+/m0/s1
InChIKeyVQIHYZXPDMNGGN-GWGRGIOZSA-N
MW473.59 g/mol
LogP2.77
Rot. Bonds4

About 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile

1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 176685264) has the molecular formula C25H31N9O and a molecular weight of 473.59 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
PubChem CID176685264
Molecular FormulaC25H31N9O
Molecular Weight473.59 g/mol
Exact Mass473.27
IUPAC Name1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile
SMILES[H]/N=C/C(C#N)=C\C(=N/[H])N1CC(C)(C)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CCC2)C[C@@H]1C
InChIInChI=1S/C25H31N9O/c1-16-12-33(23(35)25(13-28)6-5-7-25)17(2)11-32(16)21-20-22(31-15-30-21)34(14-24(20,3)4)19(29)8-18(9-26)10-27/h8-9,15-17,26,29H,5-7,11-12,14H2,1-4H3/b18-8+,26-9+,29-19+/t16-,17+/m0/s1
InChIKeyVQIHYZXPDMNGGN-GWGRGIOZSA-N
XLogP2.77
TPSA147.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-[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
3-[(3R,4R)-3-[[(E)-but-2-enyl]-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 68342571
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
(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
(E)-4-[4-[(5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-4-imino-2-methanimidoylbut-2-enenitrile
CID 176685277
6-[4-[(2S,5R)-4-(bicyclo[1.1.1]pentane-1-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-3-methyl-2-oxopyrimidine-4-carbonitrile
CID 176685303
(E)-4-[4-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclopropane]-7-yl]-2-ethenyl-4-methyliminobut-2-enenitrile
CID 176685312
(E)-2-[(E)-2-[4-[(2S,5R)-4-(1,3-dimethyl-2-oxopyrrolidine-3-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]-2-(methylamino)ethenyl]but-2-enenitrile
CID 178052458
(E)-2-[(E)-2-(dimethylamino)-2-[4-[(5R)-4-(1,2-dimethylpyrrolidine-2-carbonyl)-2,5-dimethylpiperazin-1-yl]spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-7-yl]ethenyl]but-2-enenitrile
CID 178052637
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile (CID 176685264) is 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile is [H]/N=C/C(C#N)=C\C(=N/[H])N1CC(C)(C)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C#N)CCC2)C[C@@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is VQIHYZXPDMNGGN-GWGRGIOZSA-N. The full InChI is InChI=1S/C25H31N9O/c1-16-12-33(23(35)25(13-28)6-5-7-25)17(2)11-32(16)21-20-22(31-15-30-21)34(14-24(20,3)4)19(29)8-18(9-26)10-27/h8-9,15-17,26,29H,5-7,11-12,14H2,1-4H3/b18-8+,26-9+,29-19+/t16-,17+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile?
1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 473.59 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[7-[(E)-3-cyano-4-iminobut-2-enimidoyl]-5,5-dimethyl-6H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 176685264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).