N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide

C29H38FN9O2Si — CID 140891213

IUPACN-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(F)n4)nc4c3ccn4COCC[Si](C)(C)C)ccn2)CC1
InChIInChI=1S/C29H38FN9O2Si/c1-37-12-14-38(15-13-37)19-26(40)34-25-18-21(8-10-31-25)32-27-22-9-11-39(20-41-16-17-42(2,3)4)29(22)36-28(35-27)23-6-5-7-24(30)33-23/h5-11,18H,12-17,19-20H2,1-4H3,(H2,31,32,34,35,36,40)
InChIKeyPPZBAVHOEMQTNJ-UHFFFAOYSA-N
MW591.77 g/mol
LogP4.27
Rot. Bonds11

About N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 140891213) has the molecular formula C29H38FN9O2Si and a molecular weight of 591.77 g/mol. Its IUPAC name is N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID140891213
Molecular FormulaC29H38FN9O2Si
Molecular Weight591.77 g/mol
Exact Mass591.29
IUPAC NameN-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(F)n4)nc4c3ccn4COCC[Si](C)(C)C)ccn2)CC1
InChIInChI=1S/C29H38FN9O2Si/c1-37-12-14-38(15-13-37)19-26(40)34-25-18-21(8-10-31-25)32-27-22-9-11-39(20-41-16-17-42(2,3)4)29(22)36-28(35-27)23-6-5-7-24(30)33-23/h5-11,18H,12-17,19-20H2,1-4H3,(H2,31,32,34,35,36,40)
InChIKeyPPZBAVHOEMQTNJ-UHFFFAOYSA-N
XLogP4.27
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.77
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 140891213) is N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2cc(Nc3nc(-c4cccc(F)n4)nc4c3ccn4COCC[Si](C)(C)C)ccn2)CC1.
What is the InChIKey of N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is PPZBAVHOEMQTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN9O2Si/c1-37-12-14-38(15-13-37)19-26(40)34-25-18-21(8-10-31-25)32-27-22-9-11-39(20-41-16-17-42(2,3)4)29(22)36-28(35-27)23-6-5-7-24(30)33-23/h5-11,18H,12-17,19-20H2,1-4H3,(H2,31,32,34,35,36,40).
What are the key properties of N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 591.77 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(6-fluoro-2-pyridinyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 140891213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).