(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

C30H44N8O — CID 178052637

IUPAC(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
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCCN2C)CC1C
InChIInChI=1S/C30H44N8O/c1-8-23(16-31)15-24(34(5)6)38-19-30(12-9-13-30)25-26(32-20-33-27(25)38)36-17-22(3)37(18-21(36)2)28(39)29(4)11-10-14-35(29)7/h8,15,20-22H,9-14,17-19H2,1-7H3/b23-8+,24-15+/t21?,22-,29?/m1/s1
InChIKeyUMGFZKDYDIZNLB-SAUOMMSGSA-N
MW532.74 g/mol
LogP3.50
Rot. Bonds5

About (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

(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 (PubChem CID 178052637) has the molecular formula C30H44N8O and a molecular weight of 532.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID178052637
Molecular FormulaC30H44N8O
Molecular Weight532.74 g/mol
Exact Mass532.36
IUPAC Name(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
SMILESC/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCCN2C)CC1C
InChIInChI=1S/C30H44N8O/c1-8-23(16-31)15-24(34(5)6)38-19-30(12-9-13-30)25-26(32-20-33-27(25)38)36-17-22(3)37(18-21(36)2)28(39)29(4)11-10-14-35(29)7/h8,15,20-22H,9-14,17-19H2,1-7H3/b23-8+,24-15+/t21?,22-,29?/m1/s1
InChIKeyUMGFZKDYDIZNLB-SAUOMMSGSA-N
XLogP3.50
TPSA82.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.74
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(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
7-cyclopentyl-1'-methyl-2-[[(1Z,3E)-1-(methylideneamino)-4-piperazin-1-ylpenta-1,3-dienyl]amino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 169664543
7-cyclopentyl-1'-methyl-2-[[(1Z,3E)-1-(methylideneamino)-4-(4-methylpiperazin-1-yl)penta-1,3-dienyl]amino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 169664576
7-cyclopentyl-1'-methyl-2-[[(1Z,3E)-1-(methylideneamino)-4-(4-propan-2-ylpiperazin-1-yl)penta-1,3-dienyl]amino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 169664586
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C(C#N)\C=C(/N(C)C)N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C2(C)CCCN2C)CC1C.
What is the InChIKey of (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?
The InChIKey is UMGFZKDYDIZNLB-SAUOMMSGSA-N. The full InChI is InChI=1S/C30H44N8O/c1-8-23(16-31)15-24(34(5)6)38-19-30(12-9-13-30)25-26(32-20-33-27(25)38)36-17-22(3)37(18-21(36)2)28(39)29(4)11-10-14-35(29)7/h8,15,20-22H,9-14,17-19H2,1-7H3/b23-8+,24-15+/t21?,22-,29?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 532.74 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 178052637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).