(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

C26H32N8O — CID 176685277

IUPAC(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
SMILES[H]/N=C/C(C#N)=C\C(=N/[H])N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C23CC(C2)C3)CC1C
InChIInChI=1S/C26H32N8O/c1-16-13-33(24(35)26-7-19(8-26)9-26)17(2)12-32(16)22-21-23(31-15-30-22)34(14-25(21)4-3-5-25)20(29)6-18(10-27)11-28/h6,10,15-17,19,27,29H,3-5,7-9,12-14H2,1-2H3/b18-6+,27-10+,29-20+/t16?,17-,19?,26?/m1/s1
InChIKeyYNMHYDAPZLCYEJ-ZZPYGWFKSA-N
MW472.60 g/mol
LogP3.02
Rot. Bonds4

About (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

(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 (PubChem CID 176685277) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176685277
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name(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
SMILES[H]/N=C/C(C#N)=C\C(=N/[H])N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C23CC(C2)C3)CC1C
InChIInChI=1S/C26H32N8O/c1-16-13-33(24(35)26-7-19(8-26)9-26)17(2)12-32(16)22-21-23(31-15-30-22)34(14-25(21)4-3-5-25)20(29)6-18(10-27)11-28/h6,10,15-17,19,27,29H,3-5,7-9,12-14H2,1-2H3/b18-6+,27-10+,29-20+/t16?,17-,19?,26?/m1/s1
InChIKeyYNMHYDAPZLCYEJ-ZZPYGWFKSA-N
XLogP3.02
TPSA124.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze (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 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
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 (2R,5S)-4-[7-(cyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176188523
tert-butyl (2R,5S)-4-[7-(3-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685080
(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
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
6-amino-4-[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]-1H-pyrimidin-2-one
CID 176685245
tert-butyl (2R,5S)-4-[7-(1-cyanocyclobutanecarbonyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 176685252
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/C(C#N)=C\C(=N/[H])N1CC2(CCC2)c2c1ncnc2N1C[C@@H](C)N(C(=O)C23CC(C2)C3)CC1C.
What is the InChIKey of (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?
The InChIKey is YNMHYDAPZLCYEJ-ZZPYGWFKSA-N. The full InChI is InChI=1S/C26H32N8O/c1-16-13-33(24(35)26-7-19(8-26)9-26)17(2)12-32(16)22-21-23(31-15-30-22)34(14-25(21)4-3-5-25)20(29)6-18(10-27)11-28/h6,10,15-17,19,27,29H,3-5,7-9,12-14H2,1-2H3/b18-6+,27-10+,29-20+/t16?,17-,19?,26?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.60 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176685277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).