4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide

C31H34N8O2 — CID 154170140

IUPAC4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide
SMILESCN(C)CC=CC(=O)N1CC2CC(n3nc(-c4ccc(C(=O)Nc5ccccc5)cc4)c4c(N)ncnc43)CC2C1
InChIInChI=1S/C31H34N8O2/c1-37(2)14-6-9-26(40)38-17-22-15-25(16-23(22)18-38)39-30-27(29(32)33-19-34-30)28(36-39)20-10-12-21(13-11-20)31(41)35-24-7-4-3-5-8-24/h3-13,19,22-23,25H,14-18H2,1-2H3,(H,35,41)(H2,32,33,34)
InChIKeyNUICGFSAOOTUGQ-UHFFFAOYSA-N
MW550.67 g/mol
LogP3.86
Rot. Bonds7

About 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide

4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide (PubChem CID 154170140) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide
PubChem CID154170140
Molecular FormulaC31H34N8O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC Name4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide
SMILESCN(C)CC=CC(=O)N1CC2CC(n3nc(-c4ccc(C(=O)Nc5ccccc5)cc4)c4c(N)ncnc43)CC2C1
InChIInChI=1S/C31H34N8O2/c1-37(2)14-6-9-26(40)38-17-22-15-25(16-23(22)18-38)39-30-27(29(32)33-19-34-30)28(36-39)20-10-12-21(13-11-20)31(41)35-24-7-4-3-5-8-24/h3-13,19,22-23,25H,14-18H2,1-2H3,(H,35,41)(H2,32,33,34)
InChIKeyNUICGFSAOOTUGQ-UHFFFAOYSA-N
XLogP3.86
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.67
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide with MolForge

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Related Compounds

1-[6-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-yl]-4-(dimethylamino)but-2-en-1-one
CID 154154764
4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-N-(4-methyl-2-pyridinyl)benzamide
CID 154267090
4-[8-amino-3-[2-[(E)-4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 118356761
4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 142732213
4-[4-amino-1-[(3R)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-yl-2-pyridinyl)benzamide
CID 123388437
(E)-1-[(3R)-3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256249
(E)-1-[(3R)-3-[4-amino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71256231
1-[3-[4-amino-3-(3-methoxy-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]azetidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 78057055
4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)benzamide
CID 123947783
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208970
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(diethylamino)but-2-en-1-one
CID 71208972
(E)-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
CID 71208810

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide?
The IUPAC name of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide (CID 154170140) is 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide?
The canonical SMILES for 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide is CN(C)CC=CC(=O)N1CC2CC(n3nc(-c4ccc(C(=O)Nc5ccccc5)cc4)c4c(N)ncnc43)CC2C1.
What is the InChIKey of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide?
The InChIKey is NUICGFSAOOTUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-37(2)14-6-9-26(40)38-17-22-15-25(16-23(22)18-38)39-30-27(29(32)33-19-34-30)28(36-39)20-10-12-21(13-11-20)31(41)35-24-7-4-3-5-8-24/h3-13,19,22-23,25H,14-18H2,1-2H3,(H,35,41)(H2,32,33,34).
What are the key properties of 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide?
4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide has a molecular weight of 550.67 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[2-[4-(dimethylamino)but-2-enoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-phenylbenzamide is sourced from PubChem (CID 154170140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).