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

C29H23ClFN5O — CID 16646787

IUPAC(4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H23ClFN5O/c30-22-8-6-21(7-9-22)29(37)35-16-14-34(15-17-35)27-26-25(20-4-2-1-3-5-20)18-36(28(26)33-19-32-27)24-12-10-23(31)11-13-24/h1-13,18-19H,14-17H2
InChIKeyQFWMRBUZBGGHRS-UHFFFAOYSA-N
MW511.99 g/mol
LogP5.84
Rot. Bonds4

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

(4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 16646787) has the molecular formula C29H23ClFN5O and a molecular weight of 511.99 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID16646787
Molecular FormulaC29H23ClFN5O
Molecular Weight511.99 g/mol
Exact Mass511.16
IUPAC Name(4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1
InChIInChI=1S/C29H23ClFN5O/c30-22-8-6-21(7-9-22)29(37)35-16-14-34(15-17-35)27-26-25(20-4-2-1-3-5-20)18-36(28(26)33-19-32-27)24-12-10-23(31)11-13-24/h1-13,18-19H,14-17H2
InChIKeyQFWMRBUZBGGHRS-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-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 16646787) is (4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is QFWMRBUZBGGHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN5O/c30-22-8-6-21(7-9-22)29(37)35-16-14-34(15-17-35)27-26-25(20-4-2-1-3-5-20)18-36(28(26)33-19-32-27)24-12-10-23(31)11-13-24/h1-13,18-19H,14-17H2.
What are the key properties of (4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]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-chlorophenyl)-[4-[7-(4-fluorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16646787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).