1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

C28H25N7O2S — CID 118356703

About 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one

1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (PubChem CID 118356703) has the molecular formula C28H25N7O2S and a molecular weight of 523.62 g/mol. Its IUPAC name is 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
• PubChem CID: 118356703
• Molecular Formula: C28H25N7O2S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC2CC(n3nc(-c4ccc5nc(Oc6ccccc6)sc5c4)c4c(N)ncnc43)CC2C1
• InChI: InChI=1S/C28H25N7O2S/c1-2-23(36)34-13-17-10-19(11-18(17)14-34)35-27-24(26(29)30-15-31-27)25(33-35)16-8-9-21-22(12-16)38-28(32-21)37-20-6-4-3-5-7-20/h2-9,12,15,17-19H,1,10-11,13-14H2,(H2,29,30,31)
• InChIKey: HFEMPXQGSOXBJK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.07
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-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one (CID 118356703) is 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2CC(n3nc(-c4ccc5nc(Oc6ccccc6)sc5c4)c4c(N)ncnc43)CC2C1.

What is the InChIKey of 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

The InChIKey is HFEMPXQGSOXBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2S/c1-2-23(36)34-13-17-10-19(11-18(17)14-34)35-27-24(26(29)30-15-31-27)25(33-35)16-8-9-21-22(12-16)38-28(32-21)37-20-6-4-3-5-7-20/h2-9,12,15,17-19H,1,10-11,13-14H2,(H2,29,30,31).

What are the key properties of 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one?

1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 523.62 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-amino-3-(2-phenoxy-1,3-benzothiazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 118356703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).