(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile

C31H31FN8O2 — CID 90002254

About (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile (PubChem CID 90002254) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile
• PubChem CID: 90002254
• Molecular Formula: C31H31FN8O2
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.26
• IUPAC Name: (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile
• SMILES: CCNC1(/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C31H31FN8O2/c1-2-37-31(12-13-31)16-20(17-33)30(41)39-14-6-7-21(18-39)40-29-26(28(34)35-19-36-29)27(38-40)24-11-10-23(15-25(24)32)42-22-8-4-3-5-9-22/h3-5,8-11,15-16,19,21,37H,2,6-7,12-14,18H2,1H3,(H2,34,35,36)/b20-16+/t21-/m1/s1
• InChIKey: SONFNRMAPPWUNU-ICFXLVBESA-N
• XLogP: 4.76
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile?

The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile (CID 90002254) is (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile is CCNC1(/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1.

What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile?

The InChIKey is SONFNRMAPPWUNU-ICFXLVBESA-N. The full InChI is InChI=1S/C31H31FN8O2/c1-2-37-31(12-13-31)16-20(17-33)30(41)39-14-6-7-21(18-39)40-29-26(28(34)35-19-36-29)27(38-40)24-11-10-23(15-25(24)32)42-22-8-4-3-5-9-22/h3-5,8-11,15-16,19,21,37H,2,6-7,12-14,18H2,1H3,(H2,34,35,36)/b20-16+/t21-/m1/s1.

What are the key properties of (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile?

(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile has a molecular weight of 566.64 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(ethylamino)cyclopropyl]prop-2-enenitrile is sourced from PubChem (CID 90002254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).