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

C28H24ClN5 — CID 3452039

IUPAC4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
SMILESClc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
InChIInChI=1S/C28H24ClN5/c29-24-13-7-8-14-25(24)32-15-17-33(18-16-32)27-26-23(21-9-3-1-4-10-21)19-34(28(26)31-20-30-27)22-11-5-2-6-12-22/h1-14,19-20H,15-18H2
InChIKeyXDDIUCGIJRVVDD-UHFFFAOYSA-N
MW465.99 g/mol
LogP6.07
Rot. Bonds4

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

4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine (PubChem CID 3452039) has the molecular formula C28H24ClN5 and a molecular weight of 465.99 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
PubChem CID3452039
Molecular FormulaC28H24ClN5
Molecular Weight465.99 g/mol
Exact Mass465.17
IUPAC Name4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine
SMILESClc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1
InChIInChI=1S/C28H24ClN5/c29-24-13-7-8-14-25(24)32-15-17-33(18-16-32)27-26-23(21-9-3-1-4-10-21)19-34(28(26)31-20-30-27)22-11-5-2-6-12-22/h1-14,19-20H,15-18H2
InChIKeyXDDIUCGIJRVVDD-UHFFFAOYSA-N
XLogP6.07
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine (CID 3452039) is 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine is Clc1ccccc1N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)CC1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is XDDIUCGIJRVVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5/c29-24-13-7-8-14-25(24)32-15-17-33(18-16-32)27-26-23(21-9-3-1-4-10-21)19-34(28(26)31-20-30-27)22-11-5-2-6-12-22/h1-14,19-20H,15-18H2.
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine?
4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 465.99 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-1-yl]-5,7-diphenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 3452039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).