5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine

C21H23FN6O2 — CID 58485781

IUPAC5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCn1cc(Cc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1
InChIInChI=1S/C21H23FN6O2/c1-3-28-12-14(10-26-28)8-17-5-4-15(19(22)27-17)9-16-11-23-20-18(16)21(25-13-24-20)30-7-6-29-2/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,24,25)
InChIKeyAHMKOJVQYPTBPX-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.92
Rot. Bonds9

About 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine

5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 58485781) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID58485781
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCn1cc(Cc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1
InChIInChI=1S/C21H23FN6O2/c1-3-28-12-14(10-26-28)8-17-5-4-15(19(22)27-17)9-16-11-23-20-18(16)21(25-13-24-20)30-7-6-29-2/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,24,25)
InChIKeyAHMKOJVQYPTBPX-UHFFFAOYSA-N
XLogP2.92
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine (CID 58485781) is 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine is CCn1cc(Cc2ccc(Cc3c[nH]c4ncnc(OCCOC)c34)c(F)n2)cn1.
What is the InChIKey of 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AHMKOJVQYPTBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-3-28-12-14(10-26-28)8-17-5-4-15(19(22)27-17)9-16-11-23-20-18(16)21(25-13-24-20)30-7-6-29-2/h4-5,10-13H,3,6-9H2,1-2H3,(H,23,24,25).
What are the key properties of 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine?
5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 410.45 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(1-ethylpyrazol-4-yl)methyl]-2-fluoro-3-pyridinyl]methyl]-4-(2-methoxyethoxy)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58485781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).