N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

C25H29F2N7O2Si — CID 140891193

IUPACN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)ccn1
InChIInChI=1S/C25H29F2N7O2Si/c1-16(35)29-21-14-17(8-10-28-21)30-23-18-9-11-34(15-36-12-13-37(2,3)4)25(18)33-24(32-23)20-7-5-6-19(31-20)22(26)27/h5-11,14,22H,12-13,15H2,1-4H3,(H2,28,29,30,32,33,35)
InChIKeyAXDQVDZYXNFMMU-UHFFFAOYSA-N
MW525.64 g/mol
LogP5.84
Rot. Bonds10

About N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide

N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (PubChem CID 140891193) has the molecular formula C25H29F2N7O2Si and a molecular weight of 525.64 g/mol. Its IUPAC name is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
PubChem CID140891193
Molecular FormulaC25H29F2N7O2Si
Molecular Weight525.64 g/mol
Exact Mass525.21
IUPAC NameN-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)ccn1
InChIInChI=1S/C25H29F2N7O2Si/c1-16(35)29-21-14-17(8-10-28-21)30-23-18-9-11-34(15-36-12-13-37(2,3)4)25(18)33-24(32-23)20-7-5-6-19(31-20)22(26)27/h5-11,14,22H,12-13,15H2,1-4H3,(H2,28,29,30,32,33,35)
InChIKeyAXDQVDZYXNFMMU-UHFFFAOYSA-N
XLogP5.84
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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]-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]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide (CID 140891193) is N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-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]-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]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3c2ccn3COCC[Si](C)(C)C)ccn1.
What is the InChIKey of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
The InChIKey is AXDQVDZYXNFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N7O2Si/c1-16(35)29-21-14-17(8-10-28-21)30-23-18-9-11-34(15-36-12-13-37(2,3)4)25(18)33-24(32-23)20-7-5-6-19(31-20)22(26)27/h5-11,14,22H,12-13,15H2,1-4H3,(H2,28,29,30,32,33,35).
What are the key properties of N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide?
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide has a molecular weight of 525.64 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide is sourced from PubChem (CID 140891193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).