4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

C28H23ClFN5 — CID 5225028

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1
InChIInChI=1S/C28H23ClFN5/c29-21-7-4-8-24(17-21)33-13-15-34(16-14-33)27-26-25(20-5-2-1-3-6-20)18-35(28(26)32-19-31-27)23-11-9-22(30)10-12-23/h1-12,17-19H,13-16H2
InChIKeyHOTXTYFGBGAPFW-UHFFFAOYSA-N
MW483.98 g/mol
LogP6.21
Rot. Bonds4

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 5225028) has the molecular formula C28H23ClFN5 and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID5225028
Molecular FormulaC28H23ClFN5
Molecular Weight483.98 g/mol
Exact Mass483.16
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESFc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1
InChIInChI=1S/C28H23ClFN5/c29-21-7-4-8-24(17-21)33-13-15-34(16-14-33)27-26-25(20-5-2-1-3-6-20)18-35(28(26)32-19-31-27)23-11-9-22(30)10-12-23/h1-12,17-19H,13-16H2
InChIKeyHOTXTYFGBGAPFW-UHFFFAOYSA-N
XLogP6.21
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 5225028) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is Fc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is HOTXTYFGBGAPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClFN5/c29-21-7-4-8-24(17-21)33-13-15-34(16-14-33)27-26-25(20-5-2-1-3-6-20)18-35(28(26)32-19-31-27)23-11-9-22(30)10-12-23/h1-12,17-19H,13-16H2.
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 483.98 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 5225028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).