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

C30H29N5O — CID 4617707

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)c1
InChIInChI=1S/C30H29N5O/c1-22-8-6-12-25(18-22)35-20-27(23-9-4-3-5-10-23)28-29(31-21-32-30(28)35)34-16-14-33(15-17-34)24-11-7-13-26(19-24)36-2/h3-13,18-21H,14-17H2,1-2H3
InChIKeySQMWKLJPJNOPOD-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.73
Rot. Bonds5

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

4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4617707) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4617707
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCOc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)c1
InChIInChI=1S/C30H29N5O/c1-22-8-6-12-25(18-22)35-20-27(23-9-4-3-5-10-23)28-29(31-21-32-30(28)35)34-16-14-33(15-17-34)24-11-7-13-26(19-24)36-2/h3-13,18-21H,14-17H2,1-2H3
InChIKeySQMWKLJPJNOPOD-UHFFFAOYSA-N
XLogP5.73
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3-chlorophenyl)piperazin-1-yl]-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 5214975
2-[4-[7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 3467524
(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127
4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3511177
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 16647122
4-(4-ethylpiperazin-1-yl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3521644
1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16647148
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
(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
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
CID 27537562
7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
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-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4617707) is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is COc1cccc(N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3cccc(C)c3)CC2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is SQMWKLJPJNOPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-22-8-6-12-25(18-22)35-20-27(23-9-4-3-5-10-23)28-29(31-21-32-30(28)35)34-16-14-33(15-17-34)24-11-7-13-26(19-24)36-2/h3-13,18-21H,14-17H2,1-2H3.
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 475.60 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4617707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).