[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone

C30H26FN5O — CID 16646794

IUPAC[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H26FN5O/c1-21-6-5-9-23(18-21)30(37)35-16-14-34(15-17-35)28-27-26(22-7-3-2-4-8-22)19-36(29(27)33-20-32-28)25-12-10-24(31)11-13-25/h2-13,18-20H,14-17H2,1H3
InChIKeyLZERLSAHUYIBQO-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.50
Rot. Bonds4

About [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone

[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone (PubChem CID 16646794) has the molecular formula C30H26FN5O and a molecular weight of 491.57 g/mol. Its IUPAC name is [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
PubChem CID16646794
Molecular FormulaC30H26FN5O
Molecular Weight491.57 g/mol
Exact Mass491.21
IUPAC Name[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H26FN5O/c1-21-6-5-9-23(18-21)30(37)35-16-14-34(15-17-35)28-27-26(22-7-3-2-4-8-22)19-36(29(27)33-20-32-28)25-12-10-24(31)11-13-25/h2-13,18-20H,14-17H2,1H3
InChIKeyLZERLSAHUYIBQO-UHFFFAOYSA-N
XLogP5.50
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 16646801
(3-chlorophenyl)-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647053
(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127
7-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4232749
1-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 16646805
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773
(2-chlorophenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646748
2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3467524
(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646772
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone (CID 16646794) is [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is LZERLSAHUYIBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O/c1-21-6-5-9-23(18-21)30(37)35-16-14-34(15-17-35)28-27-26(22-7-3-2-4-8-22)19-36(29(27)33-20-32-28)25-12-10-24(31)11-13-25/h2-13,18-20H,14-17H2,1H3.
What are the key properties of [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone?
[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 491.57 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 16646794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).