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]-5-fluoro-2-pyridinyl]acetamide

C30H39F3N8O3Si — CID 140891191

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]-5-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2c(CNCC(C)(C)O)cn3COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C30H39F3N8O3Si/c1-18(42)36-24-12-23(20(31)14-35-24)38-28-25-19(13-34-16-30(2,3)43)15-41(17-44-10-11-45(4,5)6)29(25)40-27(39-28)22-9-7-8-21(37-22)26(32)33/h7-9,12,14-15,26,34,43H,10-11,13,16-17H2,1-6H3,(H2,35,36,38,39,40,42)
InChIKeyMFXIDRRVVMPXPN-UHFFFAOYSA-N
MW644.78 g/mol
LogP5.84
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]-5-fluoro-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]-5-fluoro-2-pyridinyl]acetamide (PubChem CID 140891191) has the molecular formula C30H39F3N8O3Si and a molecular weight of 644.78 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]-5-fluoro-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]-5-fluoro-2-pyridinyl]acetamide
PubChem CID140891191
Molecular FormulaC30H39F3N8O3Si
Molecular Weight644.78 g/mol
Exact Mass644.29
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]-5-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2c(CNCC(C)(C)O)cn3COCC[Si](C)(C)C)c(F)cn1
InChIInChI=1S/C30H39F3N8O3Si/c1-18(42)36-24-12-23(20(31)14-35-24)38-28-25-19(13-34-16-30(2,3)43)15-41(17-44-10-11-45(4,5)6)29(25)40-27(39-28)22-9-7-8-21(37-22)26(32)33/h7-9,12,14-15,26,34,43H,10-11,13,16-17H2,1-6H3,(H2,35,36,38,39,40,42)
InChIKeyMFXIDRRVVMPXPN-UHFFFAOYSA-N
XLogP5.84
TPSA139.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.78
LogP ≤ 55.84
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]-5-fluoro-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]-5-fluoro-2-pyridinyl]acetamide (CID 140891191) 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]-5-fluoro-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]-5-fluoro-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]-5-fluoro-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2c(CNCC(C)(C)O)cn3COCC[Si](C)(C)C)c(F)cn1.
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]-5-fluoro-2-pyridinyl]acetamide?
The InChIKey is MFXIDRRVVMPXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N8O3Si/c1-18(42)36-24-12-23(20(31)14-35-24)38-28-25-19(13-34-16-30(2,3)43)15-41(17-44-10-11-45(4,5)6)29(25)40-27(39-28)22-9-7-8-21(37-22)26(32)33/h7-9,12,14-15,26,34,43H,10-11,13,16-17H2,1-6H3,(H2,35,36,38,39,40,42).
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]-5-fluoro-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]-5-fluoro-2-pyridinyl]acetamide has a molecular weight of 644.78 g/mol, XLogP of 5.84, 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]-5-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 140891191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).