4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

C29H29FN6O — CID 118356333

IUPAC4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1
InChIInChI=1S/C29H29FN6O/c1-3-37-23-10-6-20(7-11-23)26-18(2)33-27(35-26)21-12-14-36(15-13-21)29-24-16-25(34-28(24)31-17-32-29)19-4-8-22(30)9-5-19/h4-11,16-17,21H,3,12-15H2,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyHTKRMYZNAKQCFB-UHFFFAOYSA-N
MW496.59 g/mol
LogP6.25
Rot. Bonds6

About 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118356333) has the molecular formula C29H29FN6O and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118356333
Molecular FormulaC29H29FN6O
Molecular Weight496.59 g/mol
Exact Mass496.24
IUPAC Name4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1
InChIInChI=1S/C29H29FN6O/c1-3-37-23-10-6-20(7-11-23)26-18(2)33-27(35-26)21-12-14-36(15-13-21)29-24-16-25(34-28(24)31-17-32-29)19-4-8-22(30)9-5-19/h4-11,16-17,21H,3,12-15H2,1-2H3,(H,33,35)(H,31,32,34)
InChIKeyHTKRMYZNAKQCFB-UHFFFAOYSA-N
XLogP6.25
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118356333) is 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is CCOc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(F)cc6)cc45)CC3)[nH]c2C)cc1.
What is the InChIKey of 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is HTKRMYZNAKQCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O/c1-3-37-23-10-6-20(7-11-23)26-18(2)33-27(35-26)21-12-14-36(15-13-21)29-24-16-25(34-28(24)31-17-32-29)19-4-8-22(30)9-5-19/h4-11,16-17,21H,3,12-15H2,1-2H3,(H,33,35)(H,31,32,34).
What are the key properties of 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 496.59 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118356333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).