N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C32H43N7O3Si — CID 86726431

About N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 86726431) has the molecular formula C32H43N7O3Si and a molecular weight of 601.83 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• PubChem CID: 86726431
• Molecular Formula: C32H43N7O3Si
• Molecular Weight: 601.83 g/mol
• Exact Mass: 601.32
• IUPAC Name: N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
• SMILES: Cc1cc(C(=O)N(C)C)ccc1Nc1nc(NC2CCOCC2)c2c(-c3ccncc3)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C32H43N7O3Si/c1-22-19-24(31(40)38(2)3)7-8-27(22)35-32-36-29(34-25-11-15-41-16-12-25)28-26(23-9-13-33-14-10-23)20-39(30(28)37-32)21-42-17-18-43(4,5)6/h7-10,13-14,19-20,25H,11-12,15-18,21H2,1-6H3,(H2,34,35,36,37)
• InChIKey: ULXYPCFRAUTUCU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.83
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The IUPAC name of N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (CID 86726431) is N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is Cc1cc(C(=O)N(C)C)ccc1Nc1nc(NC2CCOCC2)c2c(-c3ccncc3)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

The InChIKey is ULXYPCFRAUTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O3Si/c1-22-19-24(31(40)38(2)3)7-8-27(22)35-32-36-29(34-25-11-15-41-16-12-25)28-26(23-9-13-33-14-10-23)20-39(30(28)37-32)21-42-17-18-43(4,5)6/h7-10,13-14,19-20,25H,11-12,15-18,21H2,1-6H3,(H2,34,35,36,37).

What are the key properties of N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?

N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 601.83 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3-trimethyl-4-[[4-(oxan-4-ylamino)-5-pyridin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 86726431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).