4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

C35H44N6O4 — CID 166758755

IUPAC4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C(=O)O)C(C)(C(C)(C)C)C4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C35H44N6O4/c1-34(2,3)35(4)21-39(17-18-41(35)33(42)43)24-12-14-25(15-13-24)40-20-27(30-31(36)37-22-38-32(30)40)23-11-16-28(29(19-23)44-5)45-26-9-7-6-8-10-26/h6-11,16,19-20,22,24-25H,12-15,17-18,21H2,1-5H3,(H,42,43)(H2,36,37,38)
InChIKeyBSGVVUXZQCJJAJ-UHFFFAOYSA-N
MW612.78 g/mol
LogP7.07
Rot. Bonds6

About 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid

4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (PubChem CID 166758755) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
PubChem CID166758755
Molecular FormulaC35H44N6O4
Molecular Weight612.78 g/mol
Exact Mass612.34
IUPAC Name4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
SMILESCOc1cc(-c2cn(C3CCC(N4CCN(C(=O)O)C(C)(C(C)(C)C)C4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
InChIInChI=1S/C35H44N6O4/c1-34(2,3)35(4)21-39(17-18-41(35)33(42)43)24-12-14-25(15-13-24)40-20-27(30-31(36)37-22-38-32(30)40)23-11-16-28(29(19-23)44-5)45-26-9-7-6-8-10-26/h6-11,16,19-20,22,24-25H,12-15,17-18,21H2,1-5H3,(H,42,43)(H2,36,37,38)
InChIKeyBSGVVUXZQCJJAJ-UHFFFAOYSA-N
XLogP7.07
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.78
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid
CID 166758760
acetic acid;5-(3-fluoro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 86589013
acetic acid;5-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-phenoxybenzaldehyde
CID 86589014
5-(3-chloro-4-phenoxyphenyl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 21302940
2-[4-[4-amino-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]-3-phenylpropanamide
CID 139922678
phenyl N-[4-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl]carbamate
CID 22736249
4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
CID 22736390
N,N-bis[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]acetamide
CID 175332411
4-[4-amino-5-(2-phenoxyquinolin-7-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxamide
CID 66675812
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
CID 54264130
7-[3-(4-methylpiperazin-1-yl)cyclopentyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 10234440
5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
CID 19597381

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid (CID 166758755) is 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is COc1cc(-c2cn(C3CCC(N4CCN(C(=O)O)C(C)(C(C)(C)C)C4)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.
What is the InChIKey of 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
The InChIKey is BSGVVUXZQCJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-34(2,3)35(4)21-39(17-18-41(35)33(42)43)24-12-14-25(15-13-24)40-20-27(30-31(36)37-22-38-32(30)40)23-11-16-28(29(19-23)44-5)45-26-9-7-6-8-10-26/h6-11,16,19-20,22,24-25H,12-15,17-18,21H2,1-5H3,(H,42,43)(H2,36,37,38).
What are the key properties of 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid?
4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid has a molecular weight of 612.78 g/mol, XLogP of 7.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-amino-5-(3-methoxy-4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-2-tert-butyl-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 166758755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).