8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one

C21H33N5O2Si — CID 153297374

IUPAC8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one
SMILESCC12CN(c3ncnc4c3ccn4COCC[Si](C)(C)C)CCC1CCNC2=O
InChIInChI=1S/C21H33N5O2Si/c1-21-13-25(9-6-16(21)5-8-22-20(21)27)18-17-7-10-26(19(17)24-14-23-18)15-28-11-12-29(2,3)4/h7,10,14,16H,5-6,8-9,11-13,15H2,1-4H3,(H,22,27)
InChIKeyJCZXQEBGCIUKTA-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.10
Rot. Bonds6

About 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one

8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one (PubChem CID 153297374) has the molecular formula C21H33N5O2Si and a molecular weight of 415.61 g/mol. Its IUPAC name is 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one
PubChem CID153297374
Molecular FormulaC21H33N5O2Si
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one
SMILESCC12CN(c3ncnc4c3ccn4COCC[Si](C)(C)C)CCC1CCNC2=O
InChIInChI=1S/C21H33N5O2Si/c1-21-13-25(9-6-16(21)5-8-22-20(21)27)18-17-7-10-26(19(17)24-14-23-18)15-28-11-12-29(2,3)4/h7,10,14,16H,5-6,8-9,11-13,15H2,1-4H3,(H,22,27)
InChIKeyJCZXQEBGCIUKTA-UHFFFAOYSA-N
XLogP3.10
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one?
The IUPAC name of 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one (CID 153297374) is 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one is CC12CN(c3ncnc4c3ccn4COCC[Si](C)(C)C)CCC1CCNC2=O.
What is the InChIKey of 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one?
The InChIKey is JCZXQEBGCIUKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2Si/c1-21-13-25(9-6-16(21)5-8-22-20(21)27)18-17-7-10-26(19(17)24-14-23-18)15-28-11-12-29(2,3)4/h7,10,14,16H,5-6,8-9,11-13,15H2,1-4H3,(H,22,27).
What are the key properties of 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one?
8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one has a molecular weight of 415.61 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-methyl-7-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3,4,4a,5,6,8-hexahydro-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 153297374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).