(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

C31H26ClN5O — CID 16646991

IUPAC(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1
InChIInChI=1S/C31H26ClN5O/c32-26-13-7-8-14-27(26)37-21-25(24-11-5-2-6-12-24)29-30(33-22-34-31(29)37)36-19-17-35(18-20-36)28(38)16-15-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2/b16-15+
InChIKeyTWUYLBQPOTZOJI-FOCLMDBBSA-N
MW520.04 g/mol
LogP6.10
Rot. Bonds5

About (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 16646991) has the molecular formula C31H26ClN5O and a molecular weight of 520.04 g/mol. Its IUPAC name is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID16646991
Molecular FormulaC31H26ClN5O
Molecular Weight520.04 g/mol
Exact Mass519.18
IUPAC Name(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1
InChIInChI=1S/C31H26ClN5O/c32-26-13-7-8-14-27(26)37-21-25(24-11-5-2-6-12-24)29-30(33-22-34-31(29)37)36-19-17-35(18-20-36)28(38)16-15-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2/b16-15+
InChIKeyTWUYLBQPOTZOJI-FOCLMDBBSA-N
XLogP6.10
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.04
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 16646991) is (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2Cl)CC1.
What is the InChIKey of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is TWUYLBQPOTZOJI-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H26ClN5O/c32-26-13-7-8-14-27(26)37-21-25(24-11-5-2-6-12-24)29-30(33-22-34-31(29)37)36-19-17-35(18-20-36)28(38)16-15-23-9-3-1-4-10-23/h1-16,21-22H,17-20H2/b16-15+.
What are the key properties of (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 520.04 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 16646991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).