ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

C27H27ClN4O2 — CID 4146066

IUPACethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C27H27ClN4O2/c1-3-34-27(33)20-11-13-31(14-12-20)25-24-22(19-7-5-4-6-8-19)16-32(26(24)30-17-29-25)21-10-9-18(2)23(28)15-21/h4-10,15-17,20H,3,11-14H2,1-2H3
InChIKeySSKWGAWXTGVSBN-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.83
Rot. Bonds5

About ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 4146066) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID4146066
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Nameethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C27H27ClN4O2/c1-3-34-27(33)20-11-13-31(14-12-20)25-24-22(19-7-5-4-6-8-19)16-32(26(24)30-17-29-25)21-10-9-18(2)23(28)15-21/h4-10,15-17,20H,3,11-14H2,1-2H3
InChIKeySSKWGAWXTGVSBN-UHFFFAOYSA-N
XLogP5.83
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 3323037
ethyl (2R)-2-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylpropanoate
CID 27319378
1-[7-(2-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 44616280
(2-chlorophenyl)-[4-[7-(4-ethoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646877
ethyl 4-[7-(4-methoxyphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 5093182
7-(3-chlorophenyl)-5-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine
CID 1069978
2-[[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 23989868
(2,4-dichlorophenyl)-[4-[7-(4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 16646711
N,N-dibutyl-7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4630144
ethyl 1-[6-[4-(2-chlorophenyl)benzoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 53374756
7-(3-chlorophenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 171692056
1-[4-[7-(3-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 16647068

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate (CID 4146066) is ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc3c2c(-c2ccccc2)cn3-c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is SSKWGAWXTGVSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-3-34-27(33)20-11-13-31(14-12-20)25-24-22(19-7-5-4-6-8-19)16-32(26(24)30-17-29-25)21-10-9-18(2)23(28)15-21/h4-10,15-17,20H,3,11-14H2,1-2H3.
What are the key properties of ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-(3-chloro-4-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 4146066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).