6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine

C25H23FN4O — CID 86271007

IUPAC6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCN(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C25H23FN4O/c1-31-23-8-7-19(26)13-20(23)24-21-14-22(29-25(21)28-16-27-24)18-9-11-30(12-10-18)15-17-5-3-2-4-6-17/h2-9,13-14,16H,10-12,15H2,1H3,(H,27,28,29)
InChIKeyVJHCVIGTEMTSNE-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.06
Rot. Bonds5

About 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine

6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 86271007) has the molecular formula C25H23FN4O and a molecular weight of 414.48 g/mol. Its IUPAC name is 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID86271007
Molecular FormulaC25H23FN4O
Molecular Weight414.48 g/mol
Exact Mass414.19
IUPAC Name6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCN(Cc4ccccc4)CC3)cc12
InChIInChI=1S/C25H23FN4O/c1-31-23-8-7-19(26)13-20(23)24-21-14-22(29-25(21)28-16-27-24)18-9-11-30(12-10-18)15-17-5-3-2-4-6-17/h2-9,13-14,16H,10-12,15H2,1H3,(H,27,28,29)
InChIKeyVJHCVIGTEMTSNE-UHFFFAOYSA-N
XLogP5.06
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 86271007) is 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(F)cc1-c1ncnc2[nH]c(C3=CCN(Cc4ccccc4)CC3)cc12.
What is the InChIKey of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is VJHCVIGTEMTSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O/c1-31-23-8-7-19(26)13-20(23)24-21-14-22(29-25(21)28-16-27-24)18-9-11-30(12-10-18)15-17-5-3-2-4-6-17/h2-9,13-14,16H,10-12,15H2,1H3,(H,27,28,29).
What are the key properties of 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine?
6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 414.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(5-fluoro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 86271007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).