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

C30H40F2N8O3Si — CID 140891216

IUPACN-[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
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2c(CNCC(C)(C)O)cn3COCC[Si](C)(C)C)ccn1
InChIInChI=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)
InChIKeyBVVVOTXTSRWGGO-UHFFFAOYSA-N
MW626.79 g/mol
LogP5.70
Rot. Bonds14

About 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

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 (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 NameN-[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
PubChem CID140891216
Molecular FormulaC30H40F2N8O3Si
Molecular Weight626.79 g/mol
Exact Mass626.30
IUPAC NameN-[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
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2c(CNCC(C)(C)O)cn3COCC[Si](C)(C)C)ccn1
InChIInChI=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)
InChIKeyBVVVOTXTSRWGGO-UHFFFAOYSA-N
XLogP5.70
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.79
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (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 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?
The canonical SMILES for 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 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 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?
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 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?
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 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 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 is sourced from PubChem (CID 140891216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).