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

C29H23ClFN5O — CID 16646753

IUPAC[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H23ClFN5O/c30-22-9-11-24(12-10-22)36-18-25(20-5-2-1-3-6-20)26-27(32-19-33-28(26)36)34-13-15-35(16-14-34)29(37)21-7-4-8-23(31)17-21/h1-12,17-19H,13-16H2
InChIKeySUEKPFKAUAZQKB-UHFFFAOYSA-N
MW511.99 g/mol
LogP5.84
Rot. Bonds4

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

[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 16646753) has the molecular formula C29H23ClFN5O and a molecular weight of 511.99 g/mol. Its IUPAC name is [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID16646753
Molecular FormulaC29H23ClFN5O
Molecular Weight511.99 g/mol
Exact Mass511.16
IUPAC Name[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H23ClFN5O/c30-22-9-11-24(12-10-22)36-18-25(20-5-2-1-3-6-20)26-27(32-19-33-28(26)36)34-13-15-35(16-14-34)29(37)21-7-4-8-23(31)17-21/h1-12,17-19H,13-16H2
InChIKeySUEKPFKAUAZQKB-UHFFFAOYSA-N
XLogP5.84
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.99
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone (CID 16646753) is [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is SUEKPFKAUAZQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O/c30-22-9-11-24(12-10-22)36-18-25(20-5-2-1-3-6-20)26-27(32-19-33-28(26)36)34-13-15-35(16-14-34)29(37)21-7-4-8-23(31)17-21/h1-12,17-19H,13-16H2.
What are the key properties of [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 511.99 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 16646753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).