(E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C29H25F2N7O2 — CID 90002429

About (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 90002429) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• PubChem CID: 90002429
• Molecular Formula: C29H25F2N7O2
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• SMILES: N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H25F2N7O2/c30-20-11-21(31)13-24(12-20)40-23-7-5-18(6-8-23)26-25-27(33)34-16-35-28(25)38(36-26)22-2-1-9-37(15-22)29(39)19(14-32)10-17-3-4-17/h5-8,10-13,16-17,22H,1-4,9,15H2,(H2,33,34,35)/b19-10+/t22-/m1/s1
• InChIKey: SWIRSNSMOPSSRJ-QRYXZWMLSA-N
• XLogP: 5.17
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 90002429) is (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#C/C(=C\C1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The InChIKey is SWIRSNSMOPSSRJ-QRYXZWMLSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c30-20-11-21(31)13-24(12-20)40-23-7-5-18(6-8-23)26-25-27(33)34-16-35-28(25)38(36-26)22-2-1-9-37(15-22)29(39)19(14-32)10-17-3-4-17/h5-8,10-13,16-17,22H,1-4,9,15H2,(H2,33,34,35)/b19-10+/t22-/m1/s1.

What are the key properties of (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

(E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 541.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3R)-3-[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 90002429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).