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

C31H29N5O2 — CID 16646917

IUPAC(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1
InChIInChI=1S/C31H29N5O2/c1-22-8-6-7-11-27(22)36-20-26(23-9-4-3-5-10-23)28-29(32-21-33-30(28)36)34-16-18-35(19-17-34)31(37)24-12-14-25(38-2)15-13-24/h3-15,20-21H,16-19H2,1-2H3
InChIKeyHHXOYCMUNDSAKX-UHFFFAOYSA-N
MW503.61 g/mol
LogP5.37
Rot. Bonds5

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

(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 16646917) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID16646917
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC Name(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1
InChIInChI=1S/C31H29N5O2/c1-22-8-6-7-11-27(22)36-20-26(23-9-4-3-5-10-23)28-29(32-21-33-30(28)36)34-16-18-35(19-17-34)31(37)24-12-14-25(38-2)15-13-24/h3-15,20-21H,16-19H2,1-2H3
InChIKeyHHXOYCMUNDSAKX-UHFFFAOYSA-N
XLogP5.37
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylphenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646700
(3-methoxyphenyl)-[4-[7-(3-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16647127
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
2-(2-fluorophenoxy)-1-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16646938
1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 16646678
2-(2-methoxyphenoxy)-1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 16647150
(4-butoxyphenyl)-[4-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646772
(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-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16646773
[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 16646898
1-[4-[7-(2-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 16647148
4-(4-ethylpiperazin-1-yl)-7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidine
CID 3521644

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 16646917) is (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ncnc4c3c(-c3ccccc3)cn4-c3ccccc3C)CC2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is HHXOYCMUNDSAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-22-8-6-7-11-27(22)36-20-26(23-9-4-3-5-10-23)28-29(32-21-33-30(28)36)34-16-18-35(19-17-34)31(37)24-12-14-25(38-2)15-13-24/h3-15,20-21H,16-19H2,1-2H3.
What are the key properties of (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone?
(4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 503.61 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[4-[7-(2-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 16646917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).