1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-2-en-1-one

C30H33N7O3 — CID 71208638

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-2-en-1-one (PubChem CID 71208638) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-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]-4-(oxolan-3-ylamino)but-2-en-1-one
• PubChem CID: 71208638
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)C=CCNC2CCOC2)C1
• InChI: InChI=1S/C30H33N7O3/c31-29-27-28(21-10-12-25(13-11-21)40-24-7-2-1-3-8-24)35-37(30(27)34-20-33-29)23-6-5-16-36(18-23)26(38)9-4-15-32-22-14-17-39-19-22/h1-4,7-13,20,22-23,32H,5-6,14-19H2,(H2,31,33,34)
• InChIKey: MFMLICMRORSZOE-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 120.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4-(oxolan-3-ylamino)but-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]-4-(oxolan-3-ylamino)but-2-en-1-one (CID 71208638) is 1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-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]-4-(oxolan-3-ylamino)but-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]-4-(oxolan-3-ylamino)but-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)C=CCNC2CCOC2)C1.

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

The InChIKey is MFMLICMRORSZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3/c31-29-27-28(21-10-12-25(13-11-21)40-24-7-2-1-3-8-24)35-37(30(27)34-20-33-29)23-6-5-16-36(18-23)26(38)9-4-15-32-22-14-17-39-19-22/h1-4,7-13,20,22-23,32H,5-6,14-19H2,(H2,31,33,34).

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

1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-2-en-1-one has a molecular weight of 539.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-(oxolan-3-ylamino)but-2-en-1-one is sourced from PubChem (CID 71208638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).