BVVVOTXTSRWGGO-UHFFFAOYSA-N

C₃₀H₄₀F₂N₈O₃Si — CID 140891216

About BVVVOTXTSRWGGO-UHFFFAOYSA-N

BVVVOTXTSRWGGO-UHFFFAOYSA-N (PubChem CID 140891216) has the molecular formula C₃₀H₄₀F₂N₈O₃Si and a molecular weight of 626.79 g/mol. Its IUPAC name is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: BVVVOTXTSRWGGO-UHFFFAOYSA-N
• PubChem CID: 140891216
• Molecular Formula: C₃₀H₄₀F₂N₈O₃Si
• Molecular Weight: 626.79 g/mol
• Exact Mass: 626.30
• IUPAC Name: N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2c(CNCC(C)(C)O)cn3COCC[Si](C)(C)C)ccn1
• InChI: InChI=1S/C30H40F2N8O3Si/c1-19(41)35-24-14-21(10-11-34-24)36-28-25-20(15-33-17-30(2,3)42)16-40(18-43-12-13-44(4,5)6)29(25)39-27(38-28)23-9-7-8-22(37-23)26(31)32/h7-11,14,16,26,33,42H,12-13,15,17-18H2,1-6H3,(H2,34,35,36,38,39,41)
• InChIKey: BVVVOTXTSRWGGO-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 139.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.79
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of BVVVOTXTSRWGGO-UHFFFAOYSA-N?

The IUPAC name of BVVVOTXTSRWGGO-UHFFFAOYSA-N (CID 140891216) is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

What is the SMILES notation for BVVVOTXTSRWGGO-UHFFFAOYSA-N?

The canonical SMILES for BVVVOTXTSRWGGO-UHFFFAOYSA-N is CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2c(CNCC(C)(C)O)cn3COCC[Si](C)(C)C)ccn1.

What is the InChIKey of BVVVOTXTSRWGGO-UHFFFAOYSA-N?

The InChIKey is BVVVOTXTSRWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N8O3Si/c1-19(41)35-24-14-21(10-11-34-24)36-28-25-20(15-33-17-30(2,3)42)16-40(18-43-12-13-44(4,5)6)29(25)39-27(38-28)23-9-7-8-22(37-23)26(31)32/h7-11,14,16,26,33,42H,12-13,15,17-18H2,1-6H3,(H2,34,35,36,38,39,41).

What are the key properties of BVVVOTXTSRWGGO-UHFFFAOYSA-N?

BVVVOTXTSRWGGO-UHFFFAOYSA-N has a molecular weight of 626.79 g/mol, XLogP of 5.70, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for BVVVOTXTSRWGGO-UHFFFAOYSA-N is sourced from PubChem (CID 140891216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 140891216 — identifiers, structure, computed properties (public domain)

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