1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea

C25H38FN7O4Si — CID 163250707

IUPAC1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea
SMILESCOc1ncnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)NCC(F)CN(C)C)ccc12
InChIInChI=1S/C25H38FN7O4Si/c1-32(2)13-17(26)12-27-25(34)31-20-9-8-18-19(21-23(35-3)28-15-29-24(21)36-4)14-33(22(18)30-20)16-37-10-11-38(5,6)7/h8-9,14-15,17H,10-13,16H2,1-7H3,(H2,27,30,31,34)
InChIKeyQKWCEGAMYAYMOH-UHFFFAOYSA-N
MW547.71 g/mol
LogP3.84
Rot. Bonds13

About 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea

1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea (PubChem CID 163250707) has the molecular formula C25H38FN7O4Si and a molecular weight of 547.71 g/mol. Its IUPAC name is 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea.

Molecular Properties

Compound Name1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea
PubChem CID163250707
Molecular FormulaC25H38FN7O4Si
Molecular Weight547.71 g/mol
Exact Mass547.27
IUPAC Name1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea
SMILESCOc1ncnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)NCC(F)CN(C)C)ccc12
InChIInChI=1S/C25H38FN7O4Si/c1-32(2)13-17(26)12-27-25(34)31-20-9-8-18-19(21-23(35-3)28-15-29-24(21)36-4)14-33(22(18)30-20)16-37-10-11-38(5,6)7/h8-9,14-15,17H,10-13,16H2,1-7H3,(H2,27,30,31,34)
InChIKeyQKWCEGAMYAYMOH-UHFFFAOYSA-N
XLogP3.84
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.71
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
The IUPAC name of 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea (CID 163250707) is 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea.
What is the SMILES notation for 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
The canonical SMILES for 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea is COc1ncnc(OC)c1-c1cn(COCC[Si](C)(C)C)c2nc(NC(=O)NCC(F)CN(C)C)ccc12.
What is the InChIKey of 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
The InChIKey is QKWCEGAMYAYMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN7O4Si/c1-32(2)13-17(26)12-27-25(34)31-20-9-8-18-19(21-23(35-3)28-15-29-24(21)36-4)14-33(22(18)30-20)16-37-10-11-38(5,6)7/h8-9,14-15,17H,10-13,16H2,1-7H3,(H2,27,30,31,34).
What are the key properties of 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea?
1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea has a molecular weight of 547.71 g/mol, XLogP of 3.84, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,6-dimethoxypyrimidin-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-[3-(dimethylamino)-2-fluoropropyl]urea is sourced from PubChem (CID 163250707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).