2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C26H25FIN5O3S — CID 130470121

About 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 130470121) has the molecular formula C26H25FIN5O3S and a molecular weight of 633.49 g/mol. Its IUPAC name is 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 130470121
• Molecular Formula: C26H25FIN5O3S
• Molecular Weight: 633.49 g/mol
• Exact Mass: 633.07
• IUPAC Name: 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: Cc1cc(C)c(Cn2nc(-c3nc4c(c(OI)n3)CN(C(=O)OC(C)(C)S)C4)c3ccccc32)c(F)c1
• InChI: InChI=1S/C26H25FIN5O3S/c1-14-9-15(2)17(19(27)10-14)12-33-21-8-6-5-7-16(21)22(31-33)23-29-20-13-32(25(34)35-26(3,4)37)11-18(20)24(30-23)36-28/h5-10,37H,11-13H2,1-4H3
• InChIKey: AGTNMCQZMFLVIS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 82.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.49
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 130470121) is 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is Cc1cc(C)c(Cn2nc(-c3nc4c(c(OI)n3)CN(C(=O)OC(C)(C)S)C4)c3ccccc32)c(F)c1.

What is the InChIKey of 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is AGTNMCQZMFLVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FIN5O3S/c1-14-9-15(2)17(19(27)10-14)12-33-21-8-6-5-7-16(21)22(31-33)23-29-20-13-32(25(34)35-26(3,4)37)11-18(20)24(30-23)36-28/h5-10,37H,11-13H2,1-4H3.

What are the key properties of 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 633.49 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-sulfanylpropan-2-yl 2-[1-[(2-fluoro-4,6-dimethylphenyl)methyl]indazol-3-yl]-4-iodooxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 130470121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).