(Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one

C28H27FN6O2 — CID 71472437

About (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one

(Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one (PubChem CID 71472437) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one
• PubChem CID: 71472437
• Molecular Formula: C28H27FN6O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@H]1CCCN1C(=O)/C(F)=C/C1CC1
• InChI: InChI=1S/C28H27FN6O2/c29-23(15-18-8-9-18)28(36)34-14-4-5-20(34)16-35-27-24(26(30)31-17-32-27)25(33-35)19-10-12-22(13-11-19)37-21-6-2-1-3-7-21/h1-3,6-7,10-13,15,17-18,20H,4-5,8-9,14,16H2,(H2,30,31,32)/b23-15-/t20-/m1/s1
• InChIKey: WHOQLCPIZMRPHG-QKYYUXOMSA-N
• XLogP: 5.12
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one?

The IUPAC name of (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one (CID 71472437) is (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one?

The canonical SMILES for (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@H]1CCCN1C(=O)/C(F)=C/C1CC1.

What is the InChIKey of (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one?

The InChIKey is WHOQLCPIZMRPHG-QKYYUXOMSA-N. The full InChI is InChI=1S/C28H27FN6O2/c29-23(15-18-8-9-18)28(36)34-14-4-5-20(34)16-35-27-24(26(30)31-17-32-27)25(33-35)19-10-12-22(13-11-19)37-21-6-2-1-3-7-21/h1-3,6-7,10-13,15,17-18,20H,4-5,8-9,14,16H2,(H2,30,31,32)/b23-15-/t20-/m1/s1.

What are the key properties of (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one?

(Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one has a molecular weight of 498.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(2R)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 71472437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).