(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile

C32H31F3N8O2 — CID 90002261

About (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile (PubChem CID 90002261) has the molecular formula C32H31F3N8O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile
• PubChem CID: 90002261
• Molecular Formula: C32H31F3N8O2
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.25
• IUPAC Name: (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile
• SMILES: CC(C)NC1(/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5cccc(F)c5F)cc4F)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C32H31F3N8O2/c1-18(2)40-32(10-11-32)14-19(15-36)31(44)42-12-4-5-20(16-42)43-30-26(29(37)38-17-39-30)28(41-43)22-9-8-21(13-24(22)34)45-25-7-3-6-23(33)27(25)35/h3,6-9,13-14,17-18,20,40H,4-5,10-12,16H2,1-2H3,(H2,37,38,39)/b19-14+/t20-/m1/s1
• InChIKey: PMNNGBDRAJTGMU-IAERKFLBSA-N
• XLogP: 5.43
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	5.43
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-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile?

The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile (CID 90002261) is (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile is CC(C)NC1(/C=C(\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5cccc(F)c5F)cc4F)c4c(N)ncnc43)C2)CC1.

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

The InChIKey is PMNNGBDRAJTGMU-IAERKFLBSA-N. The full InChI is InChI=1S/C32H31F3N8O2/c1-18(2)40-32(10-11-32)14-19(15-36)31(44)42-12-4-5-20(16-42)43-30-26(29(37)38-17-39-30)28(41-43)22-9-8-21(13-24(22)34)45-25-7-3-6-23(33)27(25)35/h3,6-9,13-14,17-18,20,40H,4-5,10-12,16H2,1-2H3,(H2,37,38,39)/b19-14+/t20-/m1/s1.

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

(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile has a molecular weight of 616.65 g/mol, XLogP of 5.43, 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-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile is sourced from PubChem (CID 90002261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).