1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone

C30H25ClFN5O2 — CID 16646766

IUPAC1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H25ClFN5O2/c31-22-10-12-23(13-11-22)37-18-24(21-6-2-1-3-7-21)28-29(33-20-34-30(28)37)36-16-14-35(15-17-36)27(38)19-39-26-9-5-4-8-25(26)32/h1-13,18,20H,14-17,19H2
InChIKeyJKRHLNVUZJKIGF-UHFFFAOYSA-N
MW542.01 g/mol
LogP5.61
Rot. Bonds6

About 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 16646766) has the molecular formula C30H25ClFN5O2 and a molecular weight of 542.01 g/mol. Its IUPAC name is 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID16646766
Molecular FormulaC30H25ClFN5O2
Molecular Weight542.01 g/mol
Exact Mass541.17
IUPAC Name1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H25ClFN5O2/c31-22-10-12-23(13-11-22)37-18-24(21-6-2-1-3-7-21)28-29(33-20-34-30(28)37)36-16-14-35(15-17-36)27(38)19-39-26-9-5-4-8-25(26)32/h1-13,18,20H,14-17,19H2
InChIKeyJKRHLNVUZJKIGF-UHFFFAOYSA-N
XLogP5.61
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.01
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 16646805
2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646938
1-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 16647068
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646853
(2-chlorophenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646748
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16647150
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773
(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646772
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 16646801
(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646877

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 16646766) is 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is JKRHLNVUZJKIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN5O2/c31-22-10-12-23(13-11-22)37-18-24(21-6-2-1-3-7-21)28-29(33-20-34-30(28)37)36-16-14-35(15-17-36)27(38)19-39-26-9-5-4-8-25(26)32/h1-13,18,20H,14-17,19H2.
What are the key properties of 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 542.01 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 16646766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).