1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one

C28H30N6O4S — CID 130271746

About 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one

1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one (PubChem CID 130271746) has the molecular formula C28H30N6O4S and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one
• PubChem CID: 130271746
• Molecular Formula: C28H30N6O4S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.20
• IUPAC Name: 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC2(CC1)CC(N1N=C(c3ccc(Oc4ccccc4)cc3)C3C(N)=NC=NC31)CS2(=O)=O
• InChI: InChI=1S/C28H30N6O4S/c1-2-23(35)33-14-12-28(13-15-33)16-20(17-39(28,36)37)34-27-24(26(29)30-18-31-27)25(32-34)19-8-10-22(11-9-19)38-21-6-4-3-5-7-21/h2-11,18,20,24,27H,1,12-17H2,(H2,29,30,31)
• InChIKey: CMOAEFRSCRPWJJ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 130.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
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)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one (CID 130271746) is 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one is C=CC(=O)N1CCC2(CC1)CC(N1N=C(c3ccc(Oc4ccccc4)cc3)C3C(N)=NC=NC31)CS2(=O)=O.

What is the InChIKey of 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one?

The InChIKey is CMOAEFRSCRPWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4S/c1-2-23(35)33-14-12-28(13-15-33)16-20(17-39(28,36)37)34-27-24(26(29)30-18-31-27)25(32-34)19-8-10-22(11-9-19)38-21-6-4-3-5-7-21/h2-11,18,20,24,27H,1,12-17H2,(H2,29,30,31).

What are the key properties of 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one?

1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one has a molecular weight of 546.65 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(4-phenoxyphenyl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]-1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 130271746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).