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

C31H35N7O2 — CID 154154764

About 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

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 (PubChem CID 154154764) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 154154764
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: 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
• SMILES: CN(C)CC=CC(=O)N1CCC2CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2C1
• InChI: InChI=1S/C31H35N7O2/c1-36(2)15-6-9-27(39)37-16-14-22-17-24(18-23(22)19-37)38-31-28(30(32)33-20-34-31)29(35-38)21-10-12-26(13-11-21)40-25-7-4-3-5-8-25/h3-13,20,22-24H,14-19H2,1-2H3,(H2,32,33,34)
• InChIKey: UWQXOJYWLKKDGP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)CC=CC(=O)N1CCC2CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2C1.

What is the InChIKey of 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?

The InChIKey is UWQXOJYWLKKDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-36(2)15-6-9-27(39)37-16-14-22-17-24(18-23(22)19-37)38-31-28(30(32)33-20-34-31)29(35-38)21-10-12-26(13-11-21)40-25-7-4-3-5-8-25/h3-13,20,22-24H,14-19H2,1-2H3,(H2,32,33,34).

What are the key properties of 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?

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 has a molecular weight of 537.67 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 154154764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).