4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

C29H26ClN5O — CID 5214975

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1
InChIInChI=1S/C29H26ClN5O/c1-36-25-12-10-23(11-13-25)35-19-26(21-6-3-2-4-7-21)27-28(31-20-32-29(27)35)34-16-14-33(15-17-34)24-9-5-8-22(30)18-24/h2-13,18-20H,14-17H2,1H3
InChIKeyJDUMSDVHCOCUAB-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.08
Rot. Bonds5

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine

4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 5214975) has the molecular formula C29H26ClN5O and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID5214975
Molecular FormulaC29H26ClN5O
Molecular Weight496.01 g/mol
Exact Mass495.18
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1
InChIInChI=1S/C29H26ClN5O/c1-36-25-12-10-23(11-13-25)35-19-26(21-6-3-2-4-7-21)27-28(31-20-32-29(27)35)34-16-14-33(15-17-34)24-9-5-8-22(30)18-24/h2-13,18-20H,14-17H2,1H3
InChIKeyJDUMSDVHCOCUAB-UHFFFAOYSA-N
XLogP6.08
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4617707
4-(4-ethylpiperazin-1-yl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3521644
2-(2,4-dichlorophenoxy)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646853
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 163347332
(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 16646691
(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
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 16646864
[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 5214975) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCN(c5cccc(Cl)c5)CC4)ncnc32)cc1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is JDUMSDVHCOCUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O/c1-36-25-12-10-23(11-13-25)35-19-26(21-6-3-2-4-7-21)27-28(31-20-32-29(27)35)34-16-14-33(15-17-34)24-9-5-8-22(30)18-24/h2-13,18-20H,14-17H2,1H3.
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 496.01 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 5214975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).