4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine

C30H25ClF3N5 — CID 4629918

IUPAC4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5Cl)CC4)ncnc32)c1
InChIInChI=1S/C30H25ClF3N5/c31-26-12-5-4-9-22(26)18-37-13-15-38(16-14-37)28-27-25(21-7-2-1-3-8-21)19-39(29(27)36-20-35-28)24-11-6-10-23(17-24)30(32,33)34/h1-12,17,19-20H,13-16,18H2
InChIKeyGUAKPHWEVJBMLE-UHFFFAOYSA-N
MW548.01 g/mol
LogP7.08
Rot. Bonds5

About 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine

4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 4629918) has the molecular formula C30H25ClF3N5 and a molecular weight of 548.01 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
PubChem CID4629918
Molecular FormulaC30H25ClF3N5
Molecular Weight548.01 g/mol
Exact Mass547.18
IUPAC Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
SMILESFC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5Cl)CC4)ncnc32)c1
InChIInChI=1S/C30H25ClF3N5/c31-26-12-5-4-9-22(26)18-37-13-15-38(16-14-37)28-27-25(21-7-2-1-3-8-21)19-39(29(27)36-20-35-28)24-11-6-10-23(17-24)30(32,33)34/h1-12,17,19-20H,13-16,18H2
InChIKeyGUAKPHWEVJBMLE-UHFFFAOYSA-N
XLogP7.08
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 57.08
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)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine (CID 4629918) is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine is FC(F)(F)c1cccc(-n2cc(-c3ccccc3)c3c(N4CCN(Cc5ccccc5Cl)CC4)ncnc32)c1.
What is the InChIKey of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is GUAKPHWEVJBMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5/c31-26-12-5-4-9-22(26)18-37-13-15-38(16-14-37)28-27-25(21-7-2-1-3-8-21)19-39(29(27)36-20-35-28)24-11-6-10-23(17-24)30(32,33)34/h1-12,17,19-20H,13-16,18H2.
What are the key properties of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine?
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 548.01 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4629918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).