7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one

C35H30N6O5 — CID 169096634

About 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one

7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one (PubChem CID 169096634) has the molecular formula C35H30N6O5 and a molecular weight of 614.66 g/mol. Its IUPAC name is 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one.

Molecular Properties

• Compound Name: 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one
• PubChem CID: 169096634
• Molecular Formula: C35H30N6O5
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.23
• IUPAC Name: 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one
• SMILES: C=C(COc1ccc2ccc(=O)oc2c1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C35H30N6O5/c1-22(20-44-28-15-9-23-12-16-30(42)46-29(23)18-28)35(43)40-17-5-6-25(19-40)41-34-31(33(36)37-21-38-34)32(39-41)24-10-13-27(14-11-24)45-26-7-3-2-4-8-26/h2-4,7-16,18,21,25H,1,5-6,17,19-20H2,(H2,36,37,38)/t25-/m1/s1
• InChIKey: VFZMMYPTOUAJFR-RUZDIDTESA-N
• XLogP: 5.77
• TPSA: 138.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one?

The IUPAC name of 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one (CID 169096634) is 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one.

What is the SMILES notation for 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one?

The canonical SMILES for 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one is C=C(COc1ccc2ccc(=O)oc2c1)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one?

The InChIKey is VFZMMYPTOUAJFR-RUZDIDTESA-N. The full InChI is InChI=1S/C35H30N6O5/c1-22(20-44-28-15-9-23-12-16-30(42)46-29(23)18-28)35(43)40-17-5-6-25(19-40)41-34-31(33(36)37-21-38-34)32(39-41)24-10-13-27(14-11-24)45-26-7-3-2-4-8-26/h2-4,7-16,18,21,25H,1,5-6,17,19-20H2,(H2,36,37,38)/t25-/m1/s1.

What are the key properties of 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one?

7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one has a molecular weight of 614.66 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]prop-2-enoxy]chromen-2-one is sourced from PubChem (CID 169096634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).