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

C27H24ClFN6 — CID 118413846

IUPAC4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClFN6/c1-16-24(18-2-6-20(28)7-3-18)34-25(32-16)19-10-12-35(13-11-19)27-22-14-23(33-26(22)30-15-31-27)17-4-8-21(29)9-5-17/h2-9,14-15,19H,10-13H2,1H3,(H,32,34)(H,30,31,33)
InChIKeyCLROJXFOUFGGBF-UHFFFAOYSA-N
MW486.98 g/mol
LogP6.50
Rot. Bonds4

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

4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413846) has the molecular formula C27H24ClFN6 and a molecular weight of 486.98 g/mol. Its IUPAC name is 4-[4-[4-(4-chlorophenyl)-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-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413846
Molecular FormulaC27H24ClFN6
Molecular Weight486.98 g/mol
Exact Mass486.17
IUPAC Name4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H24ClFN6/c1-16-24(18-2-6-20(28)7-3-18)34-25(32-16)19-10-12-35(13-11-19)27-22-14-23(33-26(22)30-15-31-27)17-4-8-21(29)9-5-17/h2-9,14-15,19H,10-13H2,1H3,(H,32,34)(H,30,31,33)
InChIKeyCLROJXFOUFGGBF-UHFFFAOYSA-N
XLogP6.50
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chlorophenyl)-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-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413846) is 4-[4-[4-(4-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is Cc1[nH]c(C2CCN(c3ncnc4[nH]c(-c5ccc(F)cc5)cc34)CC2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CLROJXFOUFGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6/c1-16-24(18-2-6-20(28)7-3-18)34-25(32-16)19-10-12-35(13-11-19)27-22-14-23(33-26(22)30-15-31-27)17-4-8-21(29)9-5-17/h2-9,14-15,19H,10-13H2,1H3,(H,32,34)(H,30,31,33).
What are the key properties of 4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 486.98 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).