1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane

C30H29F2N7O2 — CID 161241899

About 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane

1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane (PubChem CID 161241899) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane
• PubChem CID: 161241899
• Molecular Formula: C30H29F2N7O2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane
• SMILES: C.[C-]#[N+]C(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H25F2N7O2.CH4/c1-33-23(14-17-7-8-17)29(39)37-13-3-4-19(15-37)38-28-24(27(32)34-16-35-28)25(36-38)18-9-11-20(12-10-18)40-26-21(30)5-2-6-22(26)31;/h2,5-6,9-12,14,16-17,19H,3-4,7-8,13,15H2,(H2,32,34,35);1H4/t19-;/m1./s1
• InChIKey: VACUUUUJGQXJDJ-FSRHSHDFSA-N
• XLogP: 6.16
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane (CID 161241899) is 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane is C.[C-]#[N+]C(=CC1CC1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4c(F)cccc4F)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane?

The InChIKey is VACUUUUJGQXJDJ-FSRHSHDFSA-N. The full InChI is InChI=1S/C29H25F2N7O2.CH4/c1-33-23(14-17-7-8-17)29(39)37-13-3-4-19(15-37)38-28-24(27(32)34-16-35-28)25(36-38)18-9-11-20(12-10-18)40-26-21(30)5-2-6-22(26)31;/h2,5-6,9-12,14,16-17,19H,3-4,7-8,13,15H2,(H2,32,34,35);1H4/t19-;/m1./s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane?

1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane has a molecular weight of 557.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-cyclopropyl-2-isocyanoprop-2-en-1-one;methane is sourced from PubChem (CID 161241899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).