1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

C29H26N6O3 — CID 169098730

About 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 169098730) has the molecular formula C29H26N6O3 and a molecular weight of 506.57 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
• PubChem CID: 169098730
• Molecular Formula: C29H26N6O3
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.21
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)C=Cc2ccco2)C1
• InChI: InChI=1S/C29H26N6O3/c30-28-26-27(20-10-12-24(13-11-20)38-23-7-2-1-3-8-23)33-35(29(26)32-19-31-28)21-6-4-16-34(18-21)25(36)15-14-22-9-5-17-37-22/h1-3,5,7-15,17,19,21H,4,6,16,18H2,(H2,30,31,32)
• InChIKey: HAASVQUHVORUJC-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 169098730) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)C=Cc2ccco2)C1.

What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

The InChIKey is HAASVQUHVORUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3/c30-28-26-27(20-10-12-24(13-11-20)38-23-7-2-1-3-8-23)33-35(29(26)32-19-31-28)21-6-4-16-34(18-21)25(36)15-14-22-9-5-17-37-22/h1-3,5,7-15,17,19,21H,4,6,16,18H2,(H2,30,31,32).

What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 506.57 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 169098730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).