(E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide

C27H31FN8O2 — CID 154987271

About (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide (PubChem CID 154987271) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide
• PubChem CID: 154987271
• Molecular Formula: C27H31FN8O2
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.26
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide
• SMILES: CN(C)C/C=C/C(=O)Nc1cccc(-c2nc(NC3C=CC=C(N4CCOCC4)C3)nc3n[nH]c(F)c23)c1
• InChI: InChI=1S/C27H31FN8O2/c1-35(2)11-5-10-22(37)29-19-7-3-6-18(16-19)24-23-25(28)33-34-26(23)32-27(31-24)30-20-8-4-9-21(17-20)36-12-14-38-15-13-36/h3-10,16,20H,11-15,17H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)/b10-5+
• InChIKey: YJEXXDGAUSTVMA-BJMVGYQFSA-N
• XLogP: 3.17
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
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 (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide (CID 154987271) is (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2nc(NC3C=CC=C(N4CCOCC4)C3)nc3n[nH]c(F)c23)c1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide?

The InChIKey is YJEXXDGAUSTVMA-BJMVGYQFSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-35(2)11-5-10-22(37)29-19-7-3-6-18(16-19)24-23-25(28)33-34-26(23)32-27(31-24)30-20-8-4-9-21(17-20)36-12-14-38-15-13-36/h3-10,16,20H,11-15,17H2,1-2H3,(H,29,37)(H2,30,31,32,33,34)/b10-5+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide has a molecular weight of 518.60 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-[3-fluoro-6-[(5-morpholin-4-ylcyclohexa-2,4-dien-1-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]but-2-enamide is sourced from PubChem (CID 154987271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).