tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate

C29H37N5O4 — CID 118053087

IUPACtert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
SMILESCOCCn1ccc2c(-c3ccc(OCCC4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)nc(C#N)nc21
InChIInChI=1S/C29H37N5O4/c1-20-18-22(26-23-10-14-33(15-17-36-5)27(23)32-25(19-30)31-26)6-7-24(20)37-16-11-21-8-12-34(13-9-21)28(35)38-29(2,3)4/h6-7,10,14,18,21H,8-9,11-13,15-17H2,1-5H3
InChIKeyNOJBICCVVLLKDX-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.34
Rot. Bonds8

About tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate (PubChem CID 118053087) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
PubChem CID118053087
Molecular FormulaC29H37N5O4
Molecular Weight519.65 g/mol
Exact Mass519.28
IUPAC Nametert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
SMILESCOCCn1ccc2c(-c3ccc(OCCC4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)nc(C#N)nc21
InChIInChI=1S/C29H37N5O4/c1-20-18-22(26-23-10-14-33(15-17-36-5)27(23)32-25(19-30)31-26)6-7-24(20)37-16-11-21-8-12-34(13-9-21)28(35)38-29(2,3)4/h6-7,10,14,18,21H,8-9,11-13,15-17H2,1-5H3
InChIKeyNOJBICCVVLLKDX-UHFFFAOYSA-N
XLogP5.34
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 157196817
tert-butyl 4-[2-[4-[7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-chloropyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate
CID 146744548
tert-butyl 4-[2-[[5-[2-cyano-7-(oxan-4-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053114
4-[3-methyl-4-[2-(oxan-4-yl)ethoxy]phenyl]-7-[2-oxo-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053222
4-[3-methyl-4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]phenyl]-7-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118053265
tert-butyl 4-[2-[[5-[2-cyano-9-methyl-8-(trifluoromethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053112
tert-butyl 2-[2-cyano-4-(3,4-dimethylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate
CID 118053183
4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 118047289
tert-butyl 4-[2-[[5-(2-chloro-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053060
tert-butyl 4-[2-[[5-[2-cyano-9-(oxolan-3-ylmethyl)purin-6-yl]-3-methyl-2-pyridinyl]oxy]ethyl]piperidine-1-carboxylate
CID 118053119
4-[3-methyl-4-(2-piperidin-4-ylethoxy)phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 126657582
4-[3-cyano-4-[2-(1-ethylpiperidin-4-yl)ethoxy]phenyl]-7-(oxolan-3-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 118054243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate (CID 118053087) is tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate is COCCn1ccc2c(-c3ccc(OCCC4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)nc(C#N)nc21.
What is the InChIKey of tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is NOJBICCVVLLKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-20-18-22(26-23-10-14-33(15-17-36-5)27(23)32-25(19-30)31-26)6-7-24(20)37-16-11-21-8-12-34(13-9-21)28(35)38-29(2,3)4/h6-7,10,14,18,21H,8-9,11-13,15-17H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[2-cyano-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118053087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).